Interface of the Polarizable Continuum Model of Solvation with Semi-Empirical Methods in the GAMESS Program

被引：12

作者：

Steinmann, Casper ^{[1
]}

Blaedel, Kristoffer L. ^{[2
]}

Christensen, Anders S. ^{[2
]}

Jensen, Jan H. ^{[2
]}

机构：

[1] Univ Southern Denmark, Dept Phys Chem & Pharm, Odense, Denmark

[2] Univ Copenhagen, Dept Chem, DK-2100 Copenhagen, Denmark

来源：

PLOS ONE | 2013年 / 8卷 / 07期

关键词：

ELECTROSTATIC INTERACTION; ENERGY GRADIENTS; OPTIMIZATION; MOLECULES; CONVERGENCE; GEOMETRY; PDB2PQR; SOLUTE; SCF;

D O I：

10.1371/journal.pone.0067725

中图分类号：

O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];

学科分类号：

07 ; 0710 ; 09 ;

摘要：

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.

引用

页数：6

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