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Effective generation of molecular cavities in polarizable continuum model by DefPol procedure
Author(s) -
Pomelli Christian Silvio,
Tomasi Jacopo,
Cossi Maurizio,
Barone Vincenzo
Publication year - 1999
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(199912)20:16<1693::aid-jcc2>3.0.co;2-b
Subject(s) - computation , polarizable continuum model , polarizability , scaling , representation (politics) , molecule , coupling (piping) , statistical physics , computational chemistry , physics , chemistry , computer science , quantum mechanics , algorithm , materials science , mathematics , solvation , geometry , politics , political science , law , metallurgy
A new computational strategy for the building of molecular cavities (named DefPol) has been linked to the most recent implementation of the polarizable continuum model (PCM) for the representation of solvent effects on physicochemical properties of large molecules. Free energies, analytical gradients, and Hessians can be computed in this framework in the rigid cavity approximation. Coupling DefPol cavities with a number of other recent improvements of the standard algorithm (e.g., effective use of symmetry, iterative procedures with linear scaling) significantly enlarges the dimensions of systems amenable to refined computations and strongly reduces the gap between computations for isolated molecules and in solution. © 1999 John Wiley & Sons, Inc. J Comput Chem 20: 1693–1701, 1999