Finite Elements Molecular Surfaces in Continuum Solvent Models for Large Chemical Systems

G. Scalmani, N. Rega, M. Cossi, V. Barone

Risultato della ricerca: Contributo su rivistaArticolo in rivistapeer review

Abstract

Solvent, effect in both quantum and classical calculations are accurately described by the Polarizable Continuum Model (PCM) whose electrostatic equations can be solved on the molecular surface by finite elements approximation. The GePol algorithm for the definition of finite elements molecular surface has been revisited, improved and reimplemented from scratch. We achieved linear scaling computational cost thus extending the range of applicability of the PCM approach to very large molecular systems.

Lingua originaleInglese
pagine (da-a)469-474
Numero di pagine6
RivistaJournal of Computational Methods in Sciences and Engineering
Volume2
Numero di pubblicazione3-4
DOI
Stato di pubblicazionePubblicato - 2002
Pubblicato esternamente

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