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  • 1
    Electronic Resource
    Electronic Resource
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 19 (1998), S. 1758-1776 
    ISSN: 0192-8651
    Keywords: DefPol ; molecular surfaces ; continuum solvation methods ; Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: We present a method to define van der Waals, solvent-accessible, and solvent-excluding molecular surfaces with their partition in nonoverlapping surface portions (tesserae). The procedure is more efficient than those available in the literature to describe solvent effects on molecular systems of large size, and it can also be applied to solutes of small size without reducing the accuracy of the output and without increasing computational times. All the tesserae are expressed in terms of spherical triangles, having all the characterizing elements (vertices, centers, etc.) analytically defined. The method was tested by comparing the results for the surface area and the solvation free energy (decomposed in electrostatic, dispersion, and steric contributions) obtained using the GEPOL procedure within the framework of the polarizable continuum model solvation method. These comparisons regard 87 molecules at the molecular mechanics level and 28 molecules at the ab initio Hartree-Fock level: the results are quite satisfactory.   © 1998 John Wiley & Sons, Inc.   J Comput Chem 19: 1758-1776, 1998
    Additional Material: 9 Ill.
    Type of Medium: Electronic Resource
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  • 2
    Electronic Resource
    Electronic Resource
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 19 (1998), S. 404-417 
    ISSN: 0192-8651
    Keywords: geometry optimization ; polarizable continuum model ; density functionals ; fixed cavity ; mobile cavity ; Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: A new implementation of analytical gradients for the polarizable continuum model is presented, which allows Hartree-Fock and density functional calculations taking into account both electrostatic and nonelectrostatic contributions to energies and gradients for closed and open shell systems. Simplified procedures neglecting the derivatives of the cavity surface and/or using single spheres for XHn groups have also been implemented and tested. The solvent-induced geometry relaxation has been studied for a number of representative systems in order to test the efficiency of the procedure and to investigate the role of different contributions.   © 1998 John Wiley & Sons, Inc.   J Comput Chem 19: 404-417, 1998
    Additional Material: 5 Ill.
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  • 3
    Electronic Resource
    Electronic Resource
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 19 (1998), S. 833-846 
    ISSN: 0192-8651
    Keywords: continuum solvation models ; ab initio calculations ; solvation free energy ; solute-solvent interactions ; cavity errors ; Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: We present a formal and numerical analysis of the errors related to the use of molecular cavities in the continuum description of solute-solvent electrostatic interactions. In this approximation the solvent response is fully described by an apparent charge distribution induced on the cavity surface. The latter is then discretized into a set of point charges that are generally affected by errors of different origin but all depending on the definition of the cavity boundaries, and the way its surface is partitioned. The numerical analysis is based on results obtained for a set of couples of neutral/anionic solutes obtained with various versions of PCM methods, exploiting different correction procedures, as well as with two recently developed continuum methods, complementing PCM.   © 1998 John Wiley & Sons, Inc.   J Comput Chem 19: 833-846, 1998
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
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