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

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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.
Original languageEnglish
Article numbere67725
JournalPloS one
Volume8
Issue number7
Number of pages6
ISSN1932-6203
DOIs
Publication statusPublished - 2013

    Research areas

  • Computer Simulation, Gases, Humans, Models, Chemical, Plant Proteins, Quaternary Ammonium Compounds, Software, Solubility, Solvents, Static Electricity, Thermodynamics, Trypsin Inhibitors, Ubiquitin

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