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  • 1
    Electronic Resource
    Electronic Resource
    An efficient approach to estimating thermodynamic properties of fluid mixtures in molecular simulation (1996)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 104 (1996), S. 3709-3717 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: To efficiently estimate the composition-dependent thermodynamic properties of fluid mixtures by molecular simulation, a method that adopts a thermodynamic path along a composition profile was proposed. In this method the relative values of both entropy-related properties, such as free energy, and the ensemble average properties, such as enthalpy, are evaluated as a sum of differences between neighboring composition states along the thermodynamic path. Correspondingly, a simulation with particle transitions, called the particle transition simulation, was used to sample all the composition states along the thermodynamic path. On such paths, the sampling sizes for the calculation are increased significantly because of the statistical equivalence among the particles of each component. The relative thermodynamic properties of all the composition states along the path can be calculated by this approach. This method has been used to estimate excess properties of binary and ternary Lennard-Jones mixtures in the NVT or NPT ensemble. Good agreement with other reports was found. © 1996 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.471025
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  • 2
    Electronic Resource
    Electronic Resource
    Finite element analysis for the unsteady nearshore circulation due to wave-current interaction (II) — Two-step explicit finite element method (1994)
    Springer
    Applied mathematics and mechanics 15 (1994), S. 841-848 
    Details
    ISSN: 1573-2754
    Keywords: finite element method ; unsteady circulation ; vortex
    Source: Springer Online Journal Archives 1860-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics , Mathematics , Physics
    Notes: Abstract In this paper, the two-step explicit finite element analysis for the numerical model of the unsteady nearshore circulation proposed in·Ref. [1] and its realization of Fortran program are presented. A circulation has been, clearly shown in the calculated wave-current velocity field, and it is in good agreement with observations.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF02451633
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  • 3
    Electronic Resource
    Electronic Resource
    Finite element analysis for the unsteady nearshore circulation due to wave-current interaction (I)—numerical model (1994)
    Springer
    Applied mathematics and mechanics 15 (1994), S. 749-754 
    Details
    ISSN: 1573-2754
    Keywords: numerical model ; finite element method ; unsteady circulation ; nearshore circulation
    Source: Springer Online Journal Archives 1860-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics , Mathematics , Physics
    Notes: Abstract In this paper, a numerical model for predicting the unsteady nearshore circulation due to wave-current interaction was proposed. In addition to the traditional continuity, momentum and energy equations, the dispersion and refraction relations were included in the governing equations. Moreover, the effects of lateral shears, wind, radiation and bottom stresses were analysed in the governing equations. Therefore, we expect that this model may more completely and exactly reflect the law of wave-current interaction. In part (II) we will adopt the selective lumping two-step explicit finite element method to solve the model, and some examples will be presented.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF02451624
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  • 4
    Electronic Resource
    Electronic Resource
    Constraint dynamics algorithm for simulation of semiflexible macromolecules (1998)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 19 (1998), S. 1555-1566 
    Details
    ISSN: 0192-8651
    Keywords: molecular dynamics simulation ; semiflexible models ; macromolecules ; constraint dynamics ; helix folding ; Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Semiflexible models are often used to study macromolecules containing stable structural elements. Based on rigid body dynamics, we developed a rigid fragment constraint dynamics algorithm for the simulation of semiflexible macromolecules. Stable structural elements are treated as rigid fragments. Rigid fragment constraints, defined as combinations of distance constraints and position constraints, are introduced to limit internal molecular motion to the required mode. The constraint forces are solved separately for each rigid fragment constraint and iteratively until all constraint conditions are satisfied within a given tolerance at each time step, as is done for the bond length constraint in the SHAKE algorithm. The orientation of a rigid fragment is represented by the quaternion parameters, and both translation and rotation are solved by the leap-frog formulation. We tested the algorithm with molecular dynamics simulations of a series of peptides and a small protein. The computation cost for the constraints is roughly proportional to the size of the molecule. In the microcanonical ensemble simulation of polyvalines, the total energy was conserved satisfactorily with time steps as large as 20 fs. A helix folding simulation of a synthetic peptide was carried out to show the efficiency of the algorithm in a conformational search.   © 1998 John Wiley & Sons, Inc.   J Comput Chem 19: 1555-1566, 1998
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
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  • 5
    Electronic Resource
    Electronic Resource
    Molecular dynamics simulations of helix folding: The effects of amino acid substitution (1997)
    New York : Wiley-Blackwell
    Biopolymers 42 (1997), S. 633-644 
    Details
    ISSN: 0006-3525
    Keywords: solvent-referenced potential ; multiple minima problem ; single-residue substitution ; helical ratio ; capping effect ; Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Molecular dynamics simulations were applied to helix folding of alanine-based synthetic peptides. A single alanine residue in the middle of the peptide was substituted with various nonpolar amino acids (leucine, isoleucine, valine, glycine or proline) to study the effect of the substitution. Unlike many other molecular dynamics simulations, nonhelical initial conformations were used in our simulations to study the folding process. An average solvent effect was included in the energy function to simplify the solvent calculation and to overcome the multiple minima problem. During the simulations, the peptides folded into helices in nanoseconds. Compact structures containing two helical segments were also observed. The calculated helical ratios of the peptides showed the same rank order as observed experimentally for the alanine-based peptides. Within a peptide, the helical ratio of each residue was calculated and a minimum was found near the center of the sequence for all peptides. The substitutions had different asymmetric effects on the helical ratios of the residues preceding and following the substitution site, indicating different helix capping preferences of the substituting amino acids. © 1997 John Wiley & Sons, Inc. Biopoly 42: 633-644, 1997
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
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  • 6
    Electronic Resource
    Electronic Resource
    A Study on Thermodynamic Functions of Detonation Products (1985)
    Weinheim : Wiley-Blackwell
    Propellants, Explosives, Pyrotechnics 10 (1985), S. 47-52 
    Details
    ISSN: 0721-3115
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: Thermodynamic parameters of detonation products were calculated using functions based on the enthalpy H0 - H00. The results are compared to the experimental data and discussed with respect to other methods. Within the same temperature range the accuracy was considerably improved. The coefficients for the thermodynamic functions of detonation products are given in an appendix.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/prep.19850100205
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  • 7
    Electronic Resource
    Electronic Resource
    Calculations of Derivative of Second Virial Coefficients based on the exp-6 intermolecular potentialProjects supported by China National Nature Science Fund. (1988)
    Weinheim : Wiley-Blackwell
    Propellants, Explosives, Pyrotechnics 13 (1988), S. 48-51 
    Details
    ISSN: 0721-3115
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: The quantity of the partial derivative of second virial coefficients with respect to temperature in reduced form, T*∂B*/∂T* has been computed for an exp-6 intermolecular potential \documentclass{article}\pagestyle{empty}\begin{document}$$ \varphi ({\rm r}) = \varepsilon \left\{{\frac{6}{{\alpha - 6}}\exp \left[{\alpha \left({1 - \frac{{\rm r}}{{{\rm r}_{\rm m}}}} \right)} \right] - \frac{\alpha }{{\alpha - 6}}\left({\frac{{{\rm r}_{\rm m} }}{{\rm r}}} \right)^6 } \right\} $$\end{document}The results are tabulated over the reduced temperature range T* from 0.4 to 400, and for seven values of the parameters α from 12 to 15. The outputs lead us to lay the foundation for the applications of the theoretical virial type equation of state (6) like VLW using the best form exp-6 for high pressure studies.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/prep.19880130204
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  • 8
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    The plasma miR-125a, miR-361 and miR-133a are promising novel biomarkers for Late-Onset Hypogonadism (2016)
    Springer Nature
    Details
    Publication Date: 2016-03-23
    Description: The plasma miR-125a, miR-361 and miR-133a are promising novel biomarkers for Late-Onset Hypogonadism Scientific Reports, Published online: 22 March 2016; doi:10.1038/srep23531
    Electronic ISSN: 2045-2322
    Topics: Natural Sciences in General
    Published by Springer Nature
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  • 9
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    Complete chloroplast genome sequences of four Allium species: comparative and phylogenetic analyses (2019)
    Springer Nature
    Details
    Publication Date: 2019
    Electronic ISSN: 2045-2322
    Topics: Natural Sciences in General
    Published by Springer Nature
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  • 10
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    An efficient approach to estimating thermodynamic properties of fluid mixtures in molecular simulation (1996)
    American Institute of Physics
    Details
    Publication Date: 1996-03-08
    Print ISSN: 0021-9606
    Electronic ISSN: 1089-7690
    Topics: Chemistry and Pharmacology , Physics
    Published by American Institute of Physics
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