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

TY - JOUR

T1 - Interface of the polarizable continuum model of solvation with semi-empirical methods in the GAMESS program

AU - Svendsen, Casper Steinmann

AU - Blædel, Kristoffer L.

AU - Christensen, Anders Steen

AU - Jensen, Jan Halborg

PY - 2013/7/2

Y1 - 2013/7/2

N2 - 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.

AB - 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.

KW - Computer Simulation

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

U2 - 10.1371/journal.pone.0067725

DO - 10.1371/journal.pone.0067725

M3 - Journal article

C2 - 23844075

SN - 1932-6203

VL - 8

JO - PloS one

JF - PloS one

IS - 7

M1 - e67725

ER -