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  • Biochemistry  (1,116)
  • Mathematics and Statistics  (705)
  • Wiley-Blackwell  (1,821)
  • Cell Press
  • Irkutsk : Ross. Akad. Nauk, Sibirskoe Otd., Inst. Zemnoj Kory
  • Krefeld : Geologischer Dienst Nordhein-Westfalen
  • 1990-1994  (1,269)
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  • 1
    Electronic Resource
    Electronic Resource
    Chichester, West Sussex : Wiley-Blackwell
    Mathematical Methods in the Applied Sciences 17 (1994), S. 1-9 
    ISSN: 0170-4214
    Keywords: Mathematics and Statistics ; Applied Mathematics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics
    Notes: Let f(u) be twice continuously differentiable on [0, c]) for some constant c such that f(0) 〉 0,f′ ≥ 0,f″ ≥ 0, and limu→cf(u) = ∞. Also, let χ(S) be the characteristic function of the set S. This article studies all solutions u with non-negative ut, in the region where u 〈 c and with continuous ux for the problem: uxx - ut = - f(u)χ({u 〈 c}), 0 〈 x 〈 a, 0 〈 t 〈 ∞, subject to zero initial and first boundary conditions. For any length a larger than the critical length, it is shown that if ∫0cf(u) du 〈 ∞, then as t tends to infinity, all solutions tend to the unique steady-state profile U(x), which can be computed by a derived formula; furthermore, increasing the length a increases the interval where U(x) ≡ c by the same amount. For illustration, examples are given.
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  • 2
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    Chichester, West Sussex : Wiley-Blackwell
    Mathematical Methods in the Applied Sciences 17 (1994), S. 71-76 
    ISSN: 0170-4214
    Keywords: Mathematics and Statistics ; Applied Mathematics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics
    Notes: In this paper we construct two approximating sequences for heteroclinic solution to a scalar ODE. These sequences do not ‘intersect’ and bound a unique real solution from below and above, thus enabling us to estimate this solution with any accuracy.
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  • 3
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    Chichester, West Sussex : Wiley-Blackwell
    Mathematical Methods in the Applied Sciences 17 (1994) 
    ISSN: 0170-4214
    Keywords: Mathematics and Statistics ; Applied Mathematics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics
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  • 4
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    Chichester, West Sussex : Wiley-Blackwell
    Mathematical Methods in the Applied Sciences 17 (1994), S. 95-105 
    ISSN: 0170-4214
    Keywords: Mathematics and Statistics ; Applied Mathematics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics
    Notes: This paper is concerned with the question of necessary and sufficient conditions to find a vector field V∊ Γ(TM) solving the equation div V = Φ under inhomogeneous boundary conditions V|∂M = Z|∂M with Z∊ Γ (TM) An existence and regularity result is given for an arbitrary Riemannian manifold with boundary, M. The proof is based on the Hodge theory of differential forms.
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  • 5
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    Chichester, West Sussex : Wiley-Blackwell
    Mathematical Methods in the Applied Sciences 17 (1994), S. 107-113 
    ISSN: 0170-4214
    Keywords: Mathematics and Statistics ; Applied Mathematics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics
    Notes: For the theory of boundary value problems in linear elasticity, it is of crucial importance that the space of vector-valued L2-functions whose symmetrized Jacobians are square-integrable should be compactly embedded in L2. For regions with the cone property this is usually achieved by combining Korn's inequalities and Rellich's selection theorem. We shall show that in a class of less regular regions Korn's second inequality fails whereas the desired compact embedding still holds true.
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  • 6
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    Mathematical Methods in the Applied Sciences 17 (1994), S. 171-188 
    ISSN: 0170-4214
    Keywords: Mathematics and Statistics ; Applied Mathematics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics
    Notes: This article deals with flow phenomena in liquid crystal materials. The model that I analyse is that due to Ericksen for liquid crystals with variable degree of orientation. One of the goals is understanding the role of the order parameter in the model. I examine the multiplicity of solutions, phases, that occur in shear flow regimes and analyse their stability under physically realistic conditions. In particular, I show that ellipticity of the linearized system of governing equations is a consequence of the Clausius-Duhem inequality.
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  • 7
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    Chichester, West Sussex : Wiley-Blackwell
    Mathematical Methods in the Applied Sciences 17 (1994) 
    ISSN: 0170-4214
    Keywords: Mathematics and Statistics ; Applied Mathematics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics
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  • 8
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    Mathematical Methods in the Applied Sciences 17 (1994), S. 229-238 
    ISSN: 0170-4214
    Keywords: Mathematics and Statistics ; Applied Mathematics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics
    Notes: We show how saddle point techniques can be used to obtain new results for general resonance problems of the type considered by Landesman and Lazer.
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  • 9
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    Chichester, West Sussex : Wiley-Blackwell
    Mathematical Methods in the Applied Sciences 17 (1994), S. 269-291 
    ISSN: 0170-4214
    Keywords: Mathematics and Statistics ; Applied Mathematics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics
    Notes: In an exterior domain Ω⊂∝n, n ≥ 2, we consider the generalized Stokes resolvent problem in Lq-space where the divergence g = div u and inhomogeneous boundary values u = ψ with zero flux ∫∂Ωψ·N do = 0 may be prescribed. A crucial step in our approach is to find and to analyse the right space for the divergence g. We prove existence, uniqueness and a priori estimates of the solution and get new results for the divergence problem. Further, we consider the non-stationary Stokes system with non-homogeneous divergence and boundary values and prove estimates of the solution in L5(0, T;Lq(Ω)) for 1 〈 s, q 〈 ∞.
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  • 10
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    Chichester, West Sussex : Wiley-Blackwell
    Mathematical Methods in the Applied Sciences 17 (1994), S. 377-393 
    ISSN: 0170-4214
    Keywords: Mathematics and Statistics ; Applied Mathematics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics
    Notes: The evolution model of a microstructure described as appropriately generalized Young measures, which was developed in [11], is discretized here by means of a suitably adapted finite element method. The convergence of the approximate solutions is proved, and a one-dimensional example is treated to discuss some implementation experience and to show some illustrative results.
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  • 11
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    Chichester, West Sussex : Wiley-Blackwell
    Mathematical Methods in the Applied Sciences 17 (1994) 
    ISSN: 0170-4214
    Keywords: Mathematics and Statistics ; Applied Mathematics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics
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  • 12
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    Mathematical Methods in the Applied Sciences 17 (1994), S. 451-476 
    ISSN: 0170-4214
    Keywords: Mathematics and Statistics ; Applied Mathematics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics
    Notes: In this paper we show the existence of a weak solution of the boundary value problem for the time dependent Vlasov-Poisson system. First, we regularize the system in order to apply a fixed-point theorem. Then we pass to the limit using an energy estimate.
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  • 13
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    Mathematical Methods in the Applied Sciences 17 (1994), S. 509-524 
    ISSN: 0170-4214
    Keywords: Mathematics and Statistics ; Applied Mathematics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics
    Notes: We consider a two-dimensional parabolic system with general competitive interactions as a two-player game with conflicting objectives and with controls on the inhomogencous (source) terms. We show the existence of an optimal solution of the game as the saddle point of a suitable objective functional.
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  • 14
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    Chichester, West Sussex : Wiley-Blackwell
    Mathematical Methods in the Applied Sciences 17 (1994) 
    ISSN: 0170-4214
    Keywords: Mathematics and Statistics ; Applied Mathematics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics
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  • 15
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    Mathematical Methods in the Applied Sciences 17 (1994), S. 613-641 
    ISSN: 0170-4214
    Keywords: Mathematics and Statistics ; Applied Mathematics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics
    Notes: We study here the Landau-Maxwell system in its classical form. We prove the local existence of weak solution with initial data of unrestricted size. The main tools consist of an approximation method and a regularity result for velocity averages of solutions of some general linear transport equations.
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  • 16
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    Chichester, West Sussex : Wiley-Blackwell
    Mathematical Methods in the Applied Sciences 17 (1994) 
    ISSN: 0170-4214
    Keywords: Mathematics and Statistics ; Applied Mathematics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics
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  • 17
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    Mathematical Methods in the Applied Sciences 17 (1994), S. 681-695 
    ISSN: 0170-4214
    Keywords: Mathematics and Statistics ; Applied Mathematics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics
    Notes: We prove using the Faedo-Galerkin method the existence of a generalized solution of an initial-boundary value problem for the non-linear evolution equation0 ≤ Q ≤ 2, in a cylinder QT = Ω × (0, T), where T u = yuxx + uyy is the Tricomi operator and l(u) a special differential operator of first order. We then show that the approximate generalized solution of problem (*) converges to the approximate generalized solution of the corresponding stationary boundary value problem as t → ∞.
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  • 18
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    Mathematical Methods in the Applied Sciences 17 (1994), S. 765-785 
    ISSN: 0170-4214
    Keywords: Mathematics and Statistics ; Applied Mathematics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics
    Notes: We study a non-linear problem in pressure saturation modelling of a free boundary problem, arising in self-lubricating bearings, with Neumann boundary conditions for the pressure and a non-local constraint on the saturation variable, which indeed is a Lagrange multiplier. We prove an existence theorem by introducing an artificial time dependence and using the pseudo-characteristics discretization method and semi-coercive variational inequalities.
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  • 19
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    Mathematical Methods in the Applied Sciences 17 (1994), S. 837-854 
    ISSN: 0170-4214
    Keywords: Mathematics and Statistics ; Applied Mathematics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics
    Notes: We prove existence and uniqueness theorems for weak solutions of equations describing stationary isothermic motion of a mixture of two viscous incompressible fluids with asymmetric stress tensor, in a bounded subset of ∝3. The model of the flow we consider here assumes that some of coefficients characterizing isotropic properties of the fluid equal zero.
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  • 20
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    Mathematical Methods in the Applied Sciences 17 (1994), S. 943-952 
    ISSN: 0170-4214
    Keywords: Mathematics and Statistics ; Applied Mathematics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics
    Notes: In this paper, two different control problems with state constraints for shape memory alloys are considered: in the non-isothermal case, we study boundary control problems, and in the isothermal situation, a dynamical shape optimization problem is considered. In both cases, the transverse displacement is the constrained state variable. The first-order conditions of optimality are derived.
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  • 21
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    Mathematical Methods in the Applied Sciences 17 (1994), S. 971-987 
    ISSN: 0170-4214
    Keywords: Mathematics and Statistics ; Applied Mathematics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics
    Notes: We give a thorough quantitative error analysis for the effect of coefficient idealization on solutions of linear elliptic boundary value problems. The a posteriori error estimate is derived by a tactful application of the duality theory in convex analysis. The estimate involves an auxiliary function subject to certain constraint. We discuss in detail the selection of a good auxiliary function for various cases. Numerical examples show the effectiveness of our a posteriori error estimate.
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  • 22
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    Mathematical Methods in the Applied Sciences 17 (1994), S. 1045-1052 
    ISSN: 0170-4214
    Keywords: Mathematics and Statistics ; Applied Mathematics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics
    Notes: We study positive solutions u to Δu + f(u) = 0 in Ω, u = 0 on ∂Ω, and we address the following question: If Ω is a small perturbation of a ball, is u a small perturbation of a radially symmetric function? We prove two theorems which give an affirmative answer under different assumptions on the non-linearity f and on the topologies in which perturbations are considered.
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  • 23
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    Mathematical Methods in the Applied Sciences 17 (1994), S. 1071-1087 
    ISSN: 0170-4214
    Keywords: Mathematics and Statistics ; Applied Mathematics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics
    Notes: In this paper we present the asymptotic analysis of the linear Boltzmann equation for neutrons with a small positive parameter ∊ related to the mean free path, based upon the Chapman-Enskog procedure of the kinetic theory. We prove that if proper initial conditions derived by considering initial layer solutions are used, the diffusion equation gives the uniform approximation to the neutron density function with the O(∊2) accuracy.
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  • 24
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    Mathematical Methods in the Applied Sciences 17 (1994), S. 551-575 
    ISSN: 0170-4214
    Keywords: Mathematics and Statistics ; Applied Mathematics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics
    Notes: The positive vertical equilibrium profiles of a phytoplankton population growing in a vertical test tube under controlled experimental conditions (temperature, salinity, light intensity at the top surface) for nutrients are discussed with reference to their stability properties for arbitrary positive initial values of the biomass concentration along the tube. Two different approaches are followed. First a stability result is established in the Sobolev norm H2 by estimating the norms of the perturbations recursively in successive subintervals of suitably small amplitude. The second approach provides stability in the sense of the uniform convergence as a corollary of a stability theorem for a rather general class of integro-differential equations.
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  • 25
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    Mathematical Methods in the Applied Sciences 17 (1994), S. 1129-1140 
    ISSN: 0170-4214
    Keywords: Mathematics and Statistics ; Applied Mathematics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics
    Notes: The problem of stability of stationary solutions of the Vlasov-Poisson system has received a lot of attention in the physics literature, both in the stellar dynamics and the plasma physics cases. The energy-Casimir method has been used to prove non-linear stability for various conservative systems, but no rigorous application to the Vlasov-Poisson system has been given yet. We employ this method to prove non-linear stability of stationary solutions for the plasma physics case in three geometrically different settings.
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  • 26
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    Mathematical Methods in the Applied Sciences 17 (1994), S. 339-347 
    ISSN: 0170-4214
    Keywords: Mathematics and Statistics ; Applied Mathematics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics
    Notes: This paper presents a mapping approach for the construction of exact solutions to the combined KdV and mKdV equation. There exist two types of soliton solutions which will reduce back to those of the KdV and mKdV equations in some appropriate limits. Four types of the general cnoidal wave solutions are also obtained.
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  • 27
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    Mathematical Methods in the Applied Sciences 17 (1994), S. 431-450 
    ISSN: 0170-4214
    Keywords: Mathematics and Statistics ; Applied Mathematics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics
    Notes: We continue the study of general interface problems. We prove regularity and asymptotics of solutions in usual Sobolev spaces for non-constant coefficients operators. We also give the stabilization procedure when unstable decompositions appear near a critical angle.
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  • 28
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    Mathematical Methods in the Applied Sciences 17 (1994), S. 477-486 
    ISSN: 0170-4214
    Keywords: Mathematics and Statistics ; Applied Mathematics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics
    Notes: We prove the global existence of analytic solutions to the non-linear viscoelastic equations of the following type: \documentclass{article}\pagestyle{empty}\begin{document}$$ u_n \, = \,\phi \,(\,||\,\nabla _x \,u\,||^2)\Delta u\, + \,\Psi \,(||\,D_x^\beta \,1\,u\,||^2,\,.\,.\,.\,\,||\,D_{x^N }^\beta \,||)\,\Delta u_t $$\end{document} where φ and ψ are continuous and non-negative functions satisfying some additional conditions. The method of the analytic energy estimates is used.
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  • 29
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    Mathematical Methods in the Applied Sciences 17 (1994) 
    ISSN: 0170-4214
    Keywords: Mathematics and Statistics ; Applied Mathematics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics
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    Mathematical Methods in the Applied Sciences 17 (1994), S. 933-942 
    ISSN: 0170-4214
    Keywords: Mathematics and Statistics ; Applied Mathematics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics
    Notes: We investigate the effect of temperature dependence of the viscosity on the stability of the adiabatic shearing flows of an incompressible Newtonian viscous fluid between two parallel plates. When the viscosity strongly decreases with temperature, the shearing flow caused by a steady motion of the upper plate (steady shearing) becomes unstable, while the shearing flow caused by a time-dependent body force is found to be stable.
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    Mathematical Methods in the Applied Sciences 17 (1994) 
    ISSN: 0170-4214
    Keywords: Mathematics and Statistics ; Applied Mathematics
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    Topics: Mathematics
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    Mathematical Methods in the Applied Sciences 17 (1994), S. 1005-1016 
    ISSN: 0170-4214
    Keywords: Mathematics and Statistics ; Applied Mathematics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics
    Notes: A constructive method for obtaining subsolutions and supersolutions to the Cauchy problem for systems of parabolic equations is discussed. Applications of the method to Fujita-type systems are considered leading to global existence and finite time blow-up results.
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    Mathematical Methods in the Applied Sciences 17 (1994), S. 1053-1070 
    ISSN: 0170-4214
    Keywords: Mathematics and Statistics ; Applied Mathematics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics
    Notes: The existence of global in space variables solutions for a class of non-linear subelliptic evolution operators is proved. A Cauchy problem and an initial-boundary value problem are considered using the contraction theorem and Galerkin methods.
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    Mathematical Methods in the Applied Sciences 17 (1994), S. 1089-1114 
    ISSN: 0170-4214
    Keywords: Mathematics and Statistics ; Applied Mathematics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics
    Notes: This paper deals with bimetal problems of thermoelastostatics. By means of an explicit particular solution a reduction to problems of elastostatics is given. An indirect boundary integral method is applied for solving the traction boundary value problem. The solution is represented by a potential of single layer type having Green's contact tensor as the kernel. Thus, from the first the transmission conditions are satisfied. The Fredholm property of the boundary integral operator as well as the asymptotics of the potential density at an interface corner depend on the symbol of a Mellin convolution operator. The singular functions at corners can be obtained by calculating the potential for terms in the asymptotic expansion of the density.
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    Mathematical Methods in the Applied Sciences 17 (1994), S. 1115-1127 
    ISSN: 0170-4214
    Keywords: Mathematics and Statistics ; Applied Mathematics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics
    Notes: The problem of determining the Stokes flow of a micropolar fluid exterior to several closed surfaces but contained by an exterior contour that encloses all the interior surfaces, is formulated as a system of linear Fredholm integral equations of the second kind. These integral equations are obtained when the velocity and microrotation vector fields are represented by a double-layer potential with unknown density, and certain singular solutions of the Stokes' micropolar equations. This double-layer potential is defined over the union of all the surfaces involved including the exterior contour. The singularities, corresponding to a concentrated force and concentrated couple located within each interior surface, give rise to force and torque whose magnitudes are linearly dependent on the unknown density of the double layer. It is shown that the system possesses a unique continuous solution when the boundaries are Lyapunov surfaces and the boundary data is continuous.
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    Mathematical Methods in the Applied Sciences 17 (1994), S. 1213-1230 
    ISSN: 0170-4214
    Keywords: Mathematics and Statistics ; Applied Mathematics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics
    Notes: The eigenfunction expansion theorem and its application to the scattering operator and the scattering matrix is extended to Schrödinger operators with measure potentials with unbounded support on ∝n that are known to generate wave operators that are strongly complete. Analyticity conditions of the eigenfunctions and the scattering matrix are presented.
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    Mathematical Methods in the Applied Sciences 17 (1994), S. 395-429 
    ISSN: 0170-4214
    Keywords: Mathematics and Statistics ; Applied Mathematics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics
    Notes: We study transmission problems for elliptic operators of order 2m with general boundary and interface conditions, introducing new covering conditions. This allows to prove solvability, regularity and asymptotics of solutions in weighted Sobolev spaces. We give some numerical examples for the location of the singular exponents.
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    Mathematical Methods in the Applied Sciences 17 (1994), S. 1017-1043 
    ISSN: 0170-4214
    Keywords: Mathematics and Statistics ; Applied Mathematics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics
    Notes: We generalize spherical harmonics expansions of scalar functions to expansions of alternating differential forms (‘q-forms’). To this end we develop a calculus for the use of spherical co-ordinates for q-forms and determine the eigen-q-forms of the Beltrami-operator on SN-1 which replace the classical spherical harmonics. We characterize and classify homogeneous q-forms u which satisfy Δu = 0 on ∝N﹨{0} and determine Fredholm properties, kernel and range of the exterior derivative d acting in weighted Lp-spaces of q-forms (generalizing results of McOwen for the scalar Laplacian). These techniques and results are necessary prerequisites for the discussion of the low-frequency behaviour in exterior boundary value problems for systems occurring in electromagnetism and isotropic elasticity.
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    Mathematical Methods in the Applied Sciences 17 (1994), S. 1141-1164 
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    Keywords: Mathematics and Statistics ; Applied Mathematics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics
    Notes: We consider wave propagation in a cone shaped unbounded domain which contains an inhomogeneous medium with non-smooth coefficients. Existence and completeness of the wave operators are proved in the case of local perturbations of the domain and the coefficients.
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    Mathematical Methods in the Applied Sciences 17 (1994), S. 1193-1212 
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    Keywords: Mathematics and Statistics ; Applied Mathematics
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    Notes: We study a collisionless transport model for electrons in a semiconductor, and we perform an asymptotic analysis for low temperatures or large applied biases. We derive analytic relations for the built-in potential and for the current which flows through the structure.
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    Mathematical Methods in the Applied Sciences 17 (1994), S. 11-20 
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    Keywords: Mathematics and Statistics ; Applied Mathematics
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    Notes: The physical model for penetrative convection in porous media is here considered to study the effects of variation of the source parameters on the flow. In this note we study the continuous dependence upon the heat supply and the body force of the classical solutions to the initial-boundary value problem of a heat conducting fluid through a porous solid, both for the (well-posed) forward problem and for the (improperly posed) backward in time one. For the former problem we obtain a result of continuous dependence with respect to the L2 norm; while for the latter we prove a result of Hölder continuity in a suitably constrained class of solutions.
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    Mathematical Methods in the Applied Sciences 17 (1994), S. 21-39 
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    Keywords: Mathematics and Statistics ; Applied Mathematics
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    Topics: Mathematics
    Notes: We study some boundary value problems on two-dimensional polygonal topological networks, where on each face, the considered operator is the biharmonic operator. The transmission conditions we impose along the edges are inspired by the models introduced by H. Le Dret [13] and Destuynder and Nevers [9]. The boundary conditions on the external edges are the classical ones. This class of problem contains the boundary value problems for the biharmonic equation in a plane polygon (see [3, 11, 12, 18]). Conforming to the classical results cited above, we prove that the weak solution of our problem admits a decomposition into a regular part and a singular part, the latter being a linear combination of singular functions depending on the domain and the considered boundary value problem. Finally, we give the exact formula for the coefficients of these singularities.
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    Mathematical Methods in the Applied Sciences 17 (1994), S. 115-154 
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    Keywords: Mathematics and Statistics ; Applied Mathematics
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    Notes: We study the propagation of linear waves, generated by a compactly supported time-harmonic force distribution, in an infinite string under the assumption that the material properties are p1-periodic for x 〉 a and p2-periodic for x 〈 - a. As has been pointed out in two preceding papers devoted to related configurations ([4], [5]), the combination of a time-periodic force and a periodic spatial structure may lead to resonance phenomena. We show that the present configuration also permits resonances of orders t and t1/2 for a discrete set of frequencies. The occurrence of resonances is closely related to the presence of non-trivial solutions of the corresponding time-independent homogeneous problem which satisfy certain asymptotic properties (‘standing waves’).
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    Mathematical Methods in the Applied Sciences 17 (1994), S. 155-169 
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    Keywords: Mathematics and Statistics ; Applied Mathematics
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    Notes: This paper is concerned with some qualitative analysis for a coupled system of five reaction-diffusion equations which arises from a physiology model. The uniform boundedness of the time-dependent solution is obtained under various boundary conditions. Sufficient conditions are also given to ensure the asymptotic stability of the non-negative steady-state solutions under Dirichlet or Robin boundary condition for each component. Under homogeneous Neumann boundary condition for some components the time-dependent solution is proven to converge to a constant steady state determined by the initial functions.
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    Mathematical Methods in the Applied Sciences 17 (1994), S. 189-207 
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    Keywords: Mathematics and Statistics ; Applied Mathematics
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    Notes: Perturbation of a single-degree-of-freedom conservative oscillator leads to the emergence and vanishing of periodic solutions and to various types of self-excited oscillations. Using techniques from dynamical systems theory, in particular a certain Poincaré map, we establish the presence of Hopf bifurcations, various types of homoclinic bifurcations and saddle-node bifurcations of the associated Poincaré map. The corresponding bifurcation sets in parameter space are computed explicitly by perturbation methods. The theory is applied to the generalized van der Pol and the generalized Rayleigh oscillator, and to the case of a non-linear spring attached to a conveyor belt.
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    Mathematical Methods in the Applied Sciences 17 (1994), S. 293-303 
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    Notes: In the inverse electromagnetic scattering problem for an inhomogeneity of compact support with constant permittivity Colton and Päivärinta suggested an optimization scheme which yields a numerical method for determining the refractive index if the far-field data of the scattering problem is known [1]. We prove the denseness of the Cauchy data to certain interior transmission problems and conclude that the infimum of the optimization scheme is zero even if the permittivity varies. Before proving the denseness result, we investigate a boundary value problem which is needed to prove the denseness result.
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    Notes: We prove the correctness of a principle of linearization in the investigation of the uniform asymptotic stability of a sufficiently smooth, but generally non-steady, solution of the Navier-Stokes equations for compressible fluids in the case of a constant temperature.
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    Mathematical Methods in the Applied Sciences 17 (1994), S. 349-376 
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    Notes: We prove global existence and uniqueness of classical solutions of the Wigner-Poisson and Schrödinger-Poisson systems of equations for both repulsive and attractive potentials. In the repulsive case, we prove decay estimates for the particle density, the potential and the solutions.
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    Mathematical Methods in the Applied Sciences 17 (1994), S. 487-508 
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    Notes: The paper is devoted to a posteriori quantitative analysis for errors caused by linearization of non-linear elliptic boundary value problems and their finite element realizations. We employ duality theory in convex analysis to derive computable bounds on the difference between the solution of a non-linear problem and the solution of the linearized problem, by using the solution of the linearized problem only. We also derive computable bounds on differences between finite element solutions of the nonlinear problem and finite element solutions of the linearized problem, by using finite element solutions of the linearized problem only. Numerical experiments show that our a posteriori error bounds are efficient.
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    Mathematical Methods in the Applied Sciences 17 (1994), S. 901-918 
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    Notes: The dynamic thermoelastic impact of two rods is modelled by a coupled system of two quasivariational inequalities and two equalities that reflect a bilateral contact condition and a radiation condition for the temperatures. The existence of a weak solution is established using a penalization method that employs Galerkin approximations and a priori estimates.
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    Mathematical Methods in the Applied Sciences 17 (1994) 
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    Mathematical Methods in the Applied Sciences 17 (1994) 
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    Mathematical Methods in the Applied Sciences 17 (1994) 
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    Mathematical Methods in the Applied Sciences 17 (1994), S. 1165-1191 
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    Notes: In this paper we develop a mathematical model describing the oxidation process of silicon. At first we introduce a model with a sharp reaction front between the silicon and the oxide layer. From this we turn over to a phase field model where the reaction front is replaced by an extended reaction zone. The silicon dioxide and the silicon are regarded as components of a reacting mixture, and the oxygen is assumed to be dissolved in it. We formulate a local existence result of that second model in three space dimensions assuming some simplifications concerning the boundary conditions and solve the complete free boundary value problem numerically. For this, it has been implemented into the process simulator DIOS which allows two-dimensional computations.
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    Mathematical Methods in the Applied Sciences 17 (1994) 
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    Mathematical Methods in the Applied Sciences 17 (1994), S. 643-666 
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    Notes: In this paper we consider a class of specific singularly perturbed abstract evolution equations. It is shown that, for small values of the singular parameter, the invariant manifold for the perturbed equation is C1 close to that of the unpertubed equation. The results obtained are applied to the second-order evolution equations with strong damping arising in the mathematical théory of viscoelasticity.
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    Mathematical Methods in the Applied Sciences 17 (1994), S. 597-612 
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    Notes: In this paper, a tracking method is proposed for the expansion of gas flow into vacuum which may be combined with numerical methods for the equations of gas dynamics, the Euler equations. This tracking prevents the difficulties of the numerical approximation introduced by the vacuum as a region where the Euler equations are not valid due to the failure of the continuum assumption. The tracking algorithm is based on the exact or an approximate solution of the vacuum Riemann problem. This is the initial value problem with two constant states, one being the gas and the other the vacuum state, and a limit case of the usual Riemann problem. In this approach, the gas-vacuum boundary is sharply resolved within one mesh interval. For a test problem, the numerical results of gas flow into vacuum are presented which indicate that the gas vacuum boundary is captured very well.
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    Mathematical Methods in the Applied Sciences 17 (1994), S. 667-680 
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    Notes: The necessary and sufficient conditions of regularity of solutions of von Karman evolution equations are derived. It is proved that a global attractor consists of smooth functions for these evolution equations. The results obtained are used to construct a family of approximate inertial manifolds. These finite dimensional manifolds approximate the global attractor and are determined by a simple iterative procedure. Their use makes it possible to suggest a new method of numerical investigation of long-time behaviour and limit regimes of the equations in question. In particular, this method can be applied for studying a non-linear flutter problem in real air space systems.
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    Mathematical Methods in the Applied Sciences 17 (1994), S. 753-763 
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    Keywords: Mathematics and Statistics ; Applied Mathematics
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    Topics: Mathematics
    Notes: The convergence of the Galerkin approximations to solutions of abstract evolution equations of the form u′(t)= - Au(t) + M(u(t)) is shown. Here A is a closed, positive definite, self-adjoint linear operator with domain D(A) dense in a Hilbert space H and M is a non-linear map defined on D(A½) which satisfies a Lipschitz condition on balls in D(A½).
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    Mathematical Methods in the Applied Sciences 17 (1994) 
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    Mathematical Methods in the Applied Sciences 17 (1994), S. 855-875 
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    Keywords: Mathematics and Statistics ; Applied Mathematics
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    Topics: Mathematics
    Notes: The article studies the stability of rectilinear equilibrium shapes of a non-linear elastic thin rod (column or Timoshenko's beam), the ends of which are pressed. Stability is studied by means of the Lyapunov direct method with respect to certain integral characteristics of the type of norms in Sobolev spaces. To obtain equations of motion, a model suggested in [16] is used. Furta [6] solved the problem of stability for all values of the parameter except bifurcational ones. When values of the system's parameter become bifurcational, the study of stability is more complicated already in a finite-dimensional case. To solve a problem like that, one often has to use a procedure of solving the singularities described in [1], for example. In this paper a change of variables is made which, in fact, is the first step of the procedure mentioned. To prove instability, we use a Chetaev function which can be considered as an infinite-dimensional analogue of functions suggested in [14, 9]. The article also investigates a linear problem on the stability of adjacent shapes of equilibrium when the parameter has supercritical values (post-buckling).
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    Mathematical Methods in the Applied Sciences 17 (1994), S. 919-932 
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    Notes: A linear integrodifferential equation describing the heat flow in a material with memory is considered. This equation contains a pair of time-dependent convolution kernels that are unknown. Such kernels are determined as solutions of an optimal control problem by using additional data obtained from measurements of average temperature around some fixed points of the domain over some finite time interval. We show the existence of an optimal solution of this problem and derive optimality conditions for it.
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    Mathematical Methods in the Applied Sciences 17 (1994), S. 953-970 
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    Notes: Some useful and remarkable property are derived from a representation formula of a radially symmetric solution to the Cauchy problem for a homogeneous wave equation in odd space dimensions. These properties provide us with enough information to consider the semilinear case, namely, the associated integral equation with the problem will be considered on a weighted L∞-space. This formulation enables us to deal with the problem for slowly decaying initial data.
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    Mathematical Methods in the Applied Sciences 17 (1994), S. 989-1004 
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    Notes: The present paper contains the low-frequency expansions of solutions of a large class of exterior boundary value problems involving second-order elliptic equations in two dimensions. The differential equations must coincide with the Helmholtz equation in a neighbourhood of infinity, however, they may depart radically from the Helmholtz equation in any bounded region provided they retain ellipticity. In some cases the asymptotic expansion has the form of a power series with respect to k2 and k2 (ln k + a)-1, where k is the wave number and a is a constant. In other cases it has the form of a power series with respect to k2, coefficients of which depend polynomially on In k. The procedure for determining the full low-frequency expansion of solutions of the exterior Dirichlet and Neumann problems for the Helmholtz equation is included as a special case of the results presented here.
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    Mathematical Methods in the Applied Sciences 17 (1994), S. 41-69 
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    Notes: In this paper, we investigate problems of approximation for the solution of a system of coupled semi-linear parabolic partial differential equations that model diffusion-reaction problems in chemical engineering. Given that the solutions belong to Hs (0, ∞), we consider finite-element approximations on bounded domains (0, R(h)) such that limh→0[R(h)] = ∞. Optimal convergence estimates are found to depend on the asymptotic behaviour of the solution and its regularity near t = 0. In the L2-norm, they cannot exceed an order of O((;h2/t3/4) + h2[In h]2). For that purpose, a Wheeler-type argument is also generalized to non-coercive elliptic forms. Fully discrete schemes that preserve the positivity of the solutions are also considered. Due to the singularity at t = 0, they lead to estimates of the order O(τ1/4 + h2/t3/4).
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    Mathematical Methods in the Applied Sciences 17 (1994), S. 77-93 
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    Notes: This paper is concerned with boundary control of one-dimensional vibrating media whose motion is governed by a wave equation with a 2n-order spatial self-adjoint and positive-definite linear differential operator with respect to 2n boundary conditions. Control is applied to one of the boundary conditions and the control function is allowed to vary in the Sobolev space W01, p for p∊[2, ∞] With the aid of Banach space theory of trigonometric moment problems, necessary and sufficient conditions for null-controllability are derived and applied to vibrating strings and Euler beams.For vibrating strings also, null-controllability by Lp-controls on the boundary is shown by a direct method which makes use of d'Alembert's solution formula for the wave equation.
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    Mathematical Methods in the Applied Sciences 17 (1994) 
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    Mathematical Methods in the Applied Sciences 17 (1994), S. 209-228 
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    Notes: The averaging method is used to approximate solutions of systems of linearly coupled, (quadratic) non-linear dispersive wave equations, which describe extensional-torsional dynamics of a rod. Existence and uniqueness results are established. Error estimates confirm the asymptotic validity of the approximation method on a long time-scale. The linear couplings between the equations imply that resonance can occur inside a single mode of the solution, but energy can also be transferred to other modes.
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    Mathematical Methods in the Applied Sciences 17 (1994), S. 239-249 
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    Notes: This paper deals with the upper bound of the life span of classical solutions to □u = ∣u∣p, u∣t = 0 = εϕ(x), ut∣t=0 = εψ(x) with the critical power of p in two or three space dimensions. Zhou has proved that the rate of the upper bound of this life span is exp(ε-p(p-1)). But his proof, especially the two-dimensional case, requires many properties of special functions. Here we shall give simple proofs in each space dimension which are produced by pointwise estimates of the fundamental solution of □. We claim that both proofs are done in almost the same way.
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    Mathematical Methods in the Applied Sciences 17 (1994), S. 305-338 
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    Notes: We consider the two-dimensional scalar problem of the diffraction of a plane wave by an infinite grating of conducting bodies immersed in a periodical dielectric medium. A Fredholm-type formulation is derived and studied. The existence of a solution is proved and some uniqueness results are established. A detailed description of the guided modes of the grating is carried out. Finally, various non-uniqueness examples for the diffraction problem are exhibited.
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    Mathematical Methods in the Applied Sciences 17 (1994), S. 525-549 
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    Notes: We establish the best constants in the Poincaré-type and the trace-type inequalities for the quadratic form \documentclass{article}\pagestyle{empty}\begin{document}$ \lambda ||\,{\rm div}\,{\rm u}\,||_{L^2 }^2 \, + \,2\,\mu \,||\,\,(\nabla {\rm u}\, + \,\nabla {\rm u}^{\rm T})/2\,||_{L^2 }^2 $\end{document} which is fundamental in elasticity theory, on the space of H1 vector fields u on a slab vanishing on one or both of its sides. We similarly calculate those constants for the case of H1 divergence-free vector fields. Our method, which is fairly general, has another practical application to the quadratic form ∑j,k(ajk∂ku, ∂ju)L2 with coefficients a jk = akj ε C in H1 scalar functions u on a slab.
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    Mathematical Methods in the Applied Sciences 17 (1994), S. 577-596 
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    Notes: The compressible Navier-Stokes equations for reacting gases are extremely complex. Simpler models have been considered, and for these completely non-physical propagation speeds have been observed. These model problems are stiff, meaning that several different scales are present in the solution. Numerical solution of non-reacting flows almost always involves addition of extra dissipation. It will be shown that this action will render a totally wrong propagation speed for a simple model equation of reacting flows. This problem will be accentuated by increasing stiffness of the problem. Existence and uniqueness of a solution to this model equation is proved. The dependence of the propagation speed on the viscosity and a term governing the stiffness (comparable to the reaction rate for a more complete model) is investigated. A remedy for the wrong propagation speed for this simple model equation is proposed such that the speed is correct although the front is smeared out.
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    Mathematical Methods in the Applied Sciences 17 (1994), S. 697-752 
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    Topics: Mathematics
    Notes: Consider two copies N1, N2 of the interval [0, ∞]. Consider Klein-Gordon equations with (different) constant coefficients on ∝ × Nj ( = time × space). Assume the coincidence of the values of the solution at the boundary points of the Nj for all times and a transmission condition relating its first (one-sided) space derivatives at these points.Under a symmetry condition, we extend the spatial part of the equation and the transmission conditions to a self-adjoint operator (by Friedrichs extension) and reformulate our problem in terms of an abstract wave equation in a suitable Hilbert space. We derive an expansion of the solution in generalized eigenfunctions of this self-adjoint extension and show, that the L∞-norms (in space) of the solution and its first k space derivatives at the time t decay for t → ∞ at least as const. t¼, if the initial conditions satisfy a compatibility condition of order k derived in this paper. The loss of decay rate in comparison with the full line case (const. t-½, cf. [28]) is caused by the tunnel effect.Further we show that an abstract wave equation in a Hilbert space with a Friedrichs extension as spatial part can always be derived from a stationarity principle for an associated action-type functional. This yields a physical legitimation of our model by the principle of stationary action and moreover a criterion for the physical interpretability of all models created by the linear interaction concept [4, 6, 8, 10], in particular for the coupling of media of different dimension (alternative to [13, 16] for similar models).
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  • 76
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    Mathematical Methods in the Applied Sciences 17 (1994), S. 787-805 
    ISSN: 0170-4214
    Keywords: Mathematics and Statistics ; Applied Mathematics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics
    Notes: Wave-hierarchy problems appear in a variety of applications such as traffic flows, roll waves down an open inclined channel and multiphase flows. Usually, these are described by the compressible Navier-Stokes equations with specific non-linearities; in a fluidized bed model they contain an additional pressure gradient term and are supplemented by an elliptic equation for this unknown pressure. These equations admit solutions periodic in space as well as in time, i.e. periodic travelling waves. Therefore, the corresponding initial value problem with periodic boundary conditions is solved locally in time in appropriate Sobolev spaces. Some remarks are made concerning global solutions, the occurrence of clusters or voids and the bifurcation of time periodic solutions, respectively.
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  • 77
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    Mathematical Methods in the Applied Sciences 17 (1994), S. 807-835 
    ISSN: 0170-4214
    Keywords: Mathematics and Statistics ; Applied Mathematics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics
    Notes: In this paper we condiser non-negative solutions of the initial value problem in ∝N for the system \documentclass{article}\pagestyle{empty}\begin{document}$$ {\rm u}_{{\rm t = }} {\rm \delta \Delta u + v}^{\rm p}, $$\end{document} \documentclass{article}\pagestyle{empty}\begin{document}$$ {\rm v}_{{\rm t = }} {\rm \Delta v + u}^{\rm q}, $$\end{document} where 0 ≤ δ ≤ 1 and pq 〉 0. We prove the following conditions.Suppose min(p,q)≥1 but pq1.(a)If δ = 0 then u=v=0 is the only non-negative global solution of the system.(b)If δ〉0, non-negative non-globle solutions always exist for suitable initial values.(c)If 0〈≤1 and max(α, β) ≥ N/2, where qα = β + 1, pβ = α + 1, then the conclusion of (a) holds.(d)If N 〉 2, 0 〈 δ ≤ 1 and max (α β) 〈 (N - 2)/2, then global, non-trivial non-negative solutions exist which belong to L∞(∝N×[0, ∞]) and satisfy 0 〈 u(X, t) ≤ c∣x∣-2α and 0 〈 v(X, t) ≤ c ∣x∣-2bT for large ∣x∣ for all t 〉 0, where c depends only upon the initial data.(e)Suppose 0 〉 δ 1 and max (α, β) 〈 N/2. If N〉 = 1,2 or N 〉 2 and max (p, q)≤ N/(N-2), then global, non-trivial solutions exist which, after makinng the standard ‘hot spot’ change of variables, belong to the weighted Hilbert space H1 (K) where K(x) ≡ exp(¼∣x∣2). They decay like e[max(α,β)-(N/2)+ε]t for every ε 〉 0. These solutions are classical solutions for t 〉 0.(f)If max (α, β) 〈 N/2, then threre are global non-tivial solutions which satisfy, in the hot spot variables \documentclass{article}\pagestyle{empty}\begin{document}$$ \max (u,v)(x,t) \le c(u_0,v_0){\rm e}^{ - \frac{1}{4}|x|^2 } {\rm e}^{[\max (\alpha, \beta) - N/2) + \varepsilon]t}, $$\end{document} where where 0 〈 ε = ε(u0, v0) 〈 (N/2)-;max(α, β).Suppose min(p, q) ≤ 1.(g)If pq ≥ 1, all non-negative solutions are global.Suppose min(p, q) 〈 1.(h)If pg 〉 1 and δ = 0, than all non-trivial non-negative maximal solutions are non-global.(i)If 0 〈 δ ≤ 1, pq 〉 1 and max(α,β)≥ N/2 all non-trivial non-negative maximal solutions are non-global.(j)If 0 〈 δ ≥ 1, pq 〉 1 and max(α,β) 〈 N/2, there are both global and non-negative solutions.We also indicate some extensions of these results to moe general systems and to othere geometries.
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  • 78
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    Mathematical Methods in the Applied Sciences 17 (1994), S. 877-899 
    ISSN: 0170-4214
    Keywords: Mathematics and Statistics ; Applied Mathematics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics
    Notes: Boundary-transmission problems for two-dimensional Helmholtz equations in a quadrant and its complement, respectively, are considered in a Sobolev space setting. The first problem of a quadrant with Dirichlet condition on one face and transmission condition on the other is solved in closed form for the case where all the quadrants are occupied by the same medium. Unique solvability can also be shown in the case of two different media up to exceptional cases of wave numbers, while the Fredholm property holds in general. In the second problem, transmission conditions are prescribed on both faces. Similar results are obtained in the one-medium case, but the two-media case turns out to be more complicated and the equivalent system of boundary pseudodifferential equations cannot be completely analysed by this reasoning.
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  • 79
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    Journal of Computational Chemistry 15 (1994), S. 12-22 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: The suitability of the two most widely used strategies to compute semiempirical MEPs is examined. For this purpose, MEP minima, electrostatic charges, and dipoles for a large number of molecules were computed at the AM1, MNDO, and PM3 levels using both the NDDO strategy developed by Ferenczy, Reynolds, and Richards and our own quasi-ab initio method. Results demonstrate that the quasi-ab initio is preferred over the NDDO method for the computation of MEP minima. It is also found that the best set of semiempirical charges and dipoles are obtained using either the AM1 NDDO or the MNDO quasi-ab initio methods. In these two cases, the quality of the results is fully comparable with 6-31G* values. © 1994 by John Wiley & Sons, Inc.
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    Journal of Computational Chemistry 15 (1994), S. 54-60 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Explicitly correlated Gaussian functions have been used in variational calculations on the ground state of the helium atom. The major problem of this application, as well as in other applications of the explicitly correlated Gaussian functions to compute electronic energies of atoms and molecules, is the optimization of the nonlinear parameters involved in the variational wave function. An effective Newton-Raphson optimization procedure is proposed based on analytic first and second derivatives of the variational functional with respect to the Gaussian exponents. The algorithm of the method and its computational implementation is described. The application of the method to the helium atom shows that the Newton-Raphson procedure leads to a good convergence of the optimization process. © 1994 by John Wiley & Sons, Inc.
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    Journal of Computational Chemistry 15 (1994), S. 90-104 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: We described various technical aspects in applying reaction field theories using continuum models to practical problems. It was investigated how solvent-dependent properties of solute molecules are influenced by the following factors: difference in quantum-chemical description of solute-solvent (continuum dielectric) interaction, difference in values of empirically determinable parameters such as atomic radii to define a size of a cavity created in a dielectric to accommodate a solute, and difference in the sophistication level of molecular orbital calculation, including electron correlation and different parameter sets (MNDO, AM1, and PM3). Through these investigations, the better parameter sets were found to evaluate accurately physicochemically important parameters such as hydration enthalpy. © 1994 by John Wiley & Sons, Inc.
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    Journal of Computational Chemistry 15 (1994), S. 132-143 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Ab initio MP2/6-31G*//MP2/6-31G* and semiempirical AM1 and PM3 calculations on a series of differently substituted α-oxo-ketenes are used to investigate E/Z-isomerism and rotational barriers in these molecules. Sterically crowded derivatives are found to exist solely as s-E conformers. The unusual stability of these derivatives thus can be attributed to their inability to adopt the s-Z conformation required for the normal α-oxo-ketene reactions. With respect to structures and energies, the PM3 method (especially in the case of highly crowded molecules) is found to be less reliable than AM1. Ab initio HF/3-21G and PM3 vibrational frequencies appear to be of sufficient accuracy for a distinction between s-Z and s-E conformers. In this respect, the AM1 method appears less reliable. © 1994 by John Wiley & Sons, Inc.
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    Journal of Computational Chemistry 15 (1994), S. 200-207 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Atomic charges derived from a recently described approach to the very rapid computation of AM1 electrostatic potentials (ESP) accurately parallel, but are ca. 20% smaller than, the corresponding HF/6-31G* values. The dipole moments computed from the AM1 charges are virtually identical to those derived directly from the wave function and in rather better agreement with the experimental values than those computed using the HF/6-31G* charges. Unlike other approaches to the semiempirical calculation of ESP-derived charges, the present method also yields near HF/6-31G* quality potentials close to the molecular periphery. For medium-sized organic molecules (40-100 basis functions), the method is approximately two orders of magnitude faster than those involving prior deorthogonalization of AM1 wave function and explicit computation of the full ESP integral matrix. © 1994 by John Wiley & Sons, Inc.
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    Journal of Computational Chemistry 15 (1994), S. 233-240 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Rigid inhibitors suffer a smaller loss of conformational entropy when they bind to a macromolecular receptor than their acyclic counterparts. They can also be useful for elucidating pharmacophores due to their reduced conformational space and may be more amenable to synthesis. Computational approaches to rational drug design should therefore take these factors into consideration when suggesting possible compounds. We describe how an acyclic chain which links two parts of a receptor site can be ‘braced’ using ring templates. The acyclic chains may be produced from a number of sources, including lattices or the structures of known inhibitors. The resulting structures contain a rich variety of isolated and fused ring systems, which provide many useful molecular skeletons for subsequent inhibitor design. © 1994 by John Wiley & Sons, Inc.
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    Journal of Computational Chemistry 15 (1994), S. 251-268 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: A general force field type of calculation has been devised in connection with MM3 to treat 1,2- and 1,4-diketones, both when they are not conjugated (as in derivatives of glyoxal) and when they are conjugated (as in derivatives of ortho- and para-benzoquinone). The molecular structures, moments of inertia, dipole moments, and vibrational spectra have been examined for about 15 compounds, some in several conformations. Ab initio calculations (6-31G*) have been used to determine quantities that have not been previously defined by experiment. In general, the force field permits the calculation of the structures with high accuracy, and the spectroscopic and conformational energy data with fair accuracy. © 1994 by John Wiley & Sons, Inc.
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    Journal of Computational Chemistry 15 (1994), S. 313-321 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Effective core potential (ECP) and full-electron (FE) calculations for MoS4-2, MoO4-2, and MoOCl4 compounds were analyzed. Geometry parameters, binding energies, charge distributions, and topological properties of the electronic density were studied for Mo—L bonds (L = S, O, Cl). Results clearly indicate that those approaches that include valence plus 4s and 4p electrons (ECP2 methods) are able to reproduce the topological properties of Mo—L bonds, charge distributions, and geometries with respect to those obtained by FE methods. ECP methods that consider only the 4d and 5s valence electrons (ECP1) fail in the calculation of molecular properties. The use of 5p functions in ECP1 approaches produces a negative Mulliken charge on Mo. Bader's charges give more consistent results than Mulliken's ones. A new parameter for measuring the degree of ionicity is proposed. © 1994 by John Wiley & Sons, Inc.
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    Journal of Computational Chemistry 15 (1994), S. 346-350 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: The equilibrium geometries, excitation energies, force constants, and vibrational frequencies of the low-lying electronic states X2B1, 2A1, 2B2, and 2A2 of the PF2 radical have been calculated at the MRSDCI level with a double zeta plus polarization basis set. Our calculated geometry, force constants, and vibrational frequencies for the X2B1 state are in good agreement with experimental data. The electronic transition moments, oscillator strengths for the 2A1 → X2B1 and 2A2 → X2B1 transitions, and radiative lifetimes for the 2A1 and 2A2 states are calculated based on the MRSDCI wave functions. © 1994 by John Wiley & Sons, Inc.
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    Journal of Computational Chemistry 15 (1994), S. 351-373 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: A coarse-grain parallel implementation of the free energy perturbation (FEP) module of the AMBER molecular dynamics program is described and then demonstrated using five different molecular systems. The difference in the free energy of (aqueous) solvation is calculated for two monovalent cations ΔΔGaq(Li+ Δ Cs+), and for the zero-sum ethane-to-ethane′ perturbation ΔΔGaq(CH3—methyl—X → X—methyl—CH3), where X is a ghost methyl. The difference in binding free energy for a docked HIV-1 protease inhibitor into its ethylene mimetic is examined by mutating its fifth peptide bond, ΔG(CO—NH → CH=CH). A potassium ion (K+) is driven outward from the center of mass of ionophore salinomycin (SAL-) in a potential of mean force calculation ΔGMeOH(SAL- · K+) carried out in methanol solvent. Parallel speedup obtained is linearly proportional to the number of parallel processors applied. Finally, the difference in free energy of solvation of phenol versus benzene, ΔΔGoct(phenol → benzene), is determined in water-saturated octanol and then expressed in terms of relative partition coefficients, Δ log(Po/w). Because no interprocessor communication is required, this approach is scalable and applicable in general for any parallel architecture or network of machines. FEP calculations run on the nCUBE/2 using 50 or 100 parallel processors were completed in clock times equivalent to or twice as fast as a Cray Y-MP. The difficulty of ensuring adequate system equilibrium when agradual configurational reorientation follows the mutation of the Hamiltonian is discussed and analyzed. The results of a successful protocol for overcoming this equilibration problem are presented. The types of molecular perturbations for which this method is expected to perform most efficiently are described. © 1994 by John Wiley & Sons, Inc.
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    Journal of Computational Chemistry 15 (1994), S. 405-423 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
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    Topics: Chemistry and Pharmacology , Computer Science
    Notes: The vibrational spectra of oligomers of thiophene are treated theoretically with the main purpose of deriving information for the interpretation of the infrared and Raman spectra of the polymer and isotopic derivatives. We report the results of a series of semiempirical MNDO calculations on the structure and vibrational properties of oligothiophenes, and we compare the calculated MNDO Pulay scaled force field of the monomer with an empirical harmonic force field that we have obtained by least squares refinement on nine isotopic derivatives. The scaling factors obtained were transferred from thiophene for the computation of the vibrational spectrum and the phonon dispersion curves of the polymer. © 1994 by John Wiley & Sons, Inc.
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    Journal of Computational Chemistry 15 (1994), S. 475-475 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
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    Journal of Computational Chemistry 15 (1994), S. 507-523 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: A fast computer algorithm is presented for complete analytical calculation of van der Waals surfaces and volumes. Connolly's analytical algorithms, computing second- and third-order atomic spheres overlaps, are shown to give insufficient numerical approximations of the exact van der Waals surfaces and volumes. The presented algorithm computes overlaps of any order. Practical situations frequently involve six-order overlaps. Analytical computed surfaces and volumes of 63 chemicals are compared with Monte Carlo measured values. © 1994 by John Wiley & Sons, Inc.
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    Journal of Computational Chemistry 15 (1994), S. 488-506 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: An efficient methodology, further referred to as ICM, for versatile modeling operations and global energy optimization on arbitrarily fixed multimolecular systems is described. It is aimed at protein structure prediction, homology modeling, molecular docking, nuclear magnetic resonance (NMR) structure determination, and protein design. The method uses and further develops a previously introduced approach to model biomolecular structures in which bond lengths, bond angles, and torsion angles are considered as independent variables, any subset of them being fixed. Here we simplify and generalize the basic description of the system, introduce the variable dihedral phase angle, and allow arbitrary connections of the molecules and conventional definition of the torsion angles. Algorithms for calculation of energy derivatives with respect to internal variables in the topological tree of the system and for rapid evaluation of accessible surface are presented. Multidimensional variable restraints are proposed to represent the statistical information about the torsion angle distributions in proteins. To incorporate complex energy terms as solvation energy and electrostatics into a structure prediction procedure, a “double-energy” Monte Carlo minimization procedure in which these terms are omitted during the minimization stage of the random step and included for the comparison with the previous conformation in a Markov chain is proposed and justified. The ICM method is applied successfully to a molecular docking problem. The procedure finds the correct parallel arrangement of two rigid helixes from a leucine zipper domain as the lowest-energy conformation (0.5 Å root mean square, rms, deviation from the native structure) starting from completely random configuration. Structures with antiparallel helixes or helixes staggered by one helix turn had energies higher by about 7 or 9 kcal/mol, respectively. Soft docking was also attempted. A docking procedure allowing side-chain flexibility also converged to the parallel configuration starting from the helixes optimized individually. To justdy an internal coordinate approach to the structure prediction as opposed to a Cartesian one, energy hypersurfaces around the native structure of the squash seeds trypsin inhibitor were studied. Torsion angle minimization from the optimal conformation randomly distorted up to the rms deviation of 2.2 Å or angular rms deviation of l0° restored the native conformation in most cases. In contrast, Cartesian coordinate minimization did not reach the minimum from deviations as small as 0.3 Å or 2°. We conclude that the most promising detailed approach to the protein-folding problem would consist of some coarse global sampling strategy combined with the local energy minimization in the torsion coordinate space. © 1994 by John Wiley & Sons, Inc.
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    Journal of Computational Chemistry 15 (1994) 
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    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
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    Journal of Computational Chemistry 15 (1994), S. 627-632 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: An important area of research in computational biochemistry is the design of molecules for specific applications. The design of these molecules, which depends on the accurate determination of their three-dimensional structure, can be formulated as a global optimization problem. In this article, we present results from the application of a new conformation searching method based on direct search methods. We compare these results to some earlier results using genetic algorithms and simulated annealing. © 1994 by John Wiley & Sons, Inc.
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  • 95
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    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
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    Topics: Chemistry and Pharmacology , Computer Science
    Notes: The consistency of three density functional computational implementations (DMol, DGauss, and deMon) are compared with high-level Hartree-Fock and Møller-Plesset (MP) calculations for triazene (HN=NNH2) and formyl triazene (HN=NNHCOH). Proton affinities on all electronegative sites are investigated as well as the geometries of the neutral and protonated species. Density functional calculations employing the nonlocal gradient corrections show agreement with MP calculations for both proton affinities and geometries of neutral and protonated triazenes. Local spin density approximation DMol calculations using numerical basis sets must employ an extended basis to agree with other density functional codes using analytic Gaussian basis sets. The lowest energy conformation of triazene was found to be nonplanar; however, the degree of nonplanarity, as well as some bond lengths, is dependent on the basis set, electron correlation treatment, and methods used for the calculation. © 1994 by John Wiley & Sons, Inc.This article is a U.S. Government work and, as such, is in the public domain in the United States of America.
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    Journal of Computational Chemistry 15 (1994), S. 899-916 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: We describe a method for locating clusters of geometrically similar conformers in ensembles of chemical conformations. We first calculate the pairwise interconformational distance matrix in either torsional or Cartesian space and then use an agglomerative, single-link clustering method to define a hierarchy of clusterings in the same space. Especially good clusterings are distinguished by high values of the separation ratio: the ratio of the shortest intercluster distance to the characteristic threshold distance defining the clustering. We also discuss other statistics. The method has been embodied in a program called XCluster, which can display the distance matrix, the hierarchy of clusterings, and the clustering statistics in a variety of formats. XCluster can also write out the clustered conformations for subsequent or simultaneous viewing with a molecular visualization program. We demonstrate the sorts of insight that this approach affords with examples obtained from conformational search and molecular dynamics procedures. © 1994 by John Wiley & Sons, Inc.
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    Journal of Computational Chemistry 15 (1994), S. 937-946 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: The methodology of conformational potential energy (hyper)surface (PES) elucidation is the subject of this article. The decomposition of the recently developed software CICADA and its implementation in the distributed environment using PVM (parallel virtual machine) is presented. CICADA has been chosen for the parallelization because of its ability to elucidate systematically the low-energy areas of PES in polynomial time. This makes the method applicable on larger systems which are beyond the scope of the grid search. To show the level of parallelization, conformational PES of two molecules, cyclohexane and terminally blocked alanine, have been studied by the distributed version, D-CICADA, and results have been compared to those of the sequential version. D-CICADA was tested on several virtual machines composed of DEC and Sun workstations. The timing shows good efficiency for both the decomposition of the original algorithm and the PVM environment. © 1994 by John Wiley & Sons, Inc.
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    Journal of Computational Chemistry 15 (1994), S. 997-1012 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: We present a novel algorithm of constrained, overdamped dynamics to study the long-time properties of peptides, proteins, and related molecules. The constraints are applied to an all-atom model of the molecule by projecting out all components of the nonbonding interactions which tend to alter fixed bond lengths and angles. Because the overdamped dynamical equations are first order in time, the constraints are satisfied by inversion of a banded matrix at each timestep, which is computationally efficient. Thermal effects are included through a Langevin noise term in the equation of motion. Because high-frequency components of the motion have been eliminated, the timestep of the algorithm is determined by the nonbonding forces, which are two to three orders of magnitude weaker than the bonding forces. Using polyalanine as a test example, we demonstrate that trajectories simulating a microsecond of motion can be run about 103 times faster than an equivalent molecular dynamics simulation. © 1994 by John Wiley & Sons, Inc.
    Additional Material: 9 Ill.
    Type of Medium: Electronic Resource
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  • 99
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Although there is a similarity in the orbital interaction scheme between quinhydrone and N,N,N′,N′-tetramethyl-p-diaminobenzene-chloranil complex, the stacking conformations are different from each other. The former prefers the half-stacked conformation, whereas the latter prefers the completely stacked conformation. We have done ab initio molecular orbital calculations and decomposition analyses of the intermolecular interaction energies to clarify the origin of the different stacking conformations. It was concluded that the main origin is the difference in the steric part of the interaction energies. © 1994 by John Wiley & Sons, Inc.
    Additional Material: 8 Ill.
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  • 100
    Electronic Resource
    Electronic Resource
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 15 (1994), S. 1019-1040 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: A force field for monosaccharides that can be extended to (1 → 4) linked polysaccharides has been developed for the AMBER potential function. The resulting force field is consistent with the existing AMBER force field for proteins and nucleic acids. Modifications to the standard AMBER OH force constant and to the Lennard-Jones parameters were made. Furthermore, a 10-12 nonbonded term was included between the hydroxyl hydrogen of the saccharide and the water oxygen (TIP3P, SPC/E, etc.) to reproduce better the water-saccharide intermolecular distances. STO-3G electrostatic potential (ESP) charges were used to represent the electrostatic interactions between the saccharide and its surrounding environment. To obtain charges for polysaccharides, a scheme was developed to piece together saccharide residues through 1 → 4 connections while still retaining a net neutral charge on the molecule as a whole. Free energy perturbation (FEP) simulations of D-glucose and D-mannose in water were performed to test the resulting force field. The FEP simulations demonstrate that AMBER overestimates intramolecular interaction energies, suggesting that further improvements are needed in this part of the force field. To test further the reliability of the parameters, a molecular dynamics (MD) simulation of α-D-glucose in water was also performed. The MD simulation was able to produce structural and conformational results that are in accord with experimental evidence and previous theoretical results. Finally, a relaxed conformational map of β-maltose was assembled and it was found that the present force field is consistent with available theoretical and experimental results. © 1994 by John Wiley & Sons, Inc.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
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