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DefPol: New procedure to build molecular surfaces and its use in continuum solvation methods
Author(s) -
Pomelli Christian S.,
Tomasi Jacopo
Publication year - 1998
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/(sici)1096-987x(19981130)19:15<1758::aid-jcc8>3.0.co;2-m
Subject(s) - solvation , implicit solvation , ab initio , van der waals force , polarizable continuum model , chemistry , computational chemistry , polarizability , statistical physics , molecule , partition (number theory) , solvent effects , steric effects , ab initio quantum chemistry methods , chemical physics , solvent , physics , mathematics , stereochemistry , organic chemistry , combinatorics
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