Interface of the polarizable continuum model of solvation with semi-empirical methods in the GAMESS program

Casper Steinmann Svendsen; Kristoffer L. Blædel; Anders Steen Christensen; Jan Halborg Jensen

doi:10.1371/journal.pone.0067725

Interface of the polarizable continuum model of solvation with semi-empirical methods in the GAMESS program

Casper Steinmann Svendsen, Kristoffer L. Blædel, Anders Steen Christensen, Jan Halborg Jensen

Kemisk Institut

10 Citationer (Scopus)

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Abstract

An interface between semi-empirical methods and the polarized continuum model (PCM) of solvation successfully implemented into GAMESS following the approach by Chudinov et al (Chem. Phys. 1992, 160, 41). The interface includes energy gradients and is parallelized. For large molecules such as ubiquitin a reasonable speedup (up to a factor of six) is observed for up to 16 cores. The SCF convergence is greatly improved by PCM for proteins compared to the gas phase.

Originalsprog	Engelsk
Artikelnummer	e67725
Tidsskrift	PloS one
Vol/bind	8
Udgave nummer	7
Antal sider	6
ISSN	1932-6203
DOI	https://doi.org/10.1371/journal.pone.0067725
Status	Udgivet - 2 jul. 2013

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10.1371/journal.pone.0067725

Interface of the Polarizable Continuum Model of Solvation with Semi-Empirical Methods in the GAMESS ProgramForlagets udgivne version, 458 KB

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AU - Svendsen, Casper Steinmann

AU - Blædel, Kristoffer L.

AU - Christensen, Anders Steen

AU - Jensen, Jan Halborg

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KW - Gases

KW - Humans

KW - Models, Chemical

KW - Plant Proteins

KW - Quaternary Ammonium Compounds

KW - Software

KW - Solubility

KW - Solvents

KW - Static Electricity

KW - Thermodynamics

KW - Trypsin Inhibitors

KW - Ubiquitin

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JF - PLoS Computational Biology

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ER -

Interface of the polarizable continuum model of solvation with semi-empirical methods in the GAMESS program

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