Interface of the polarizable continuum model of solvation with semi-empirical methods in the GAMESS program.
basic_science · Level V
Where this comes from
- Record sourced from PubMed, PMID 23844075.
- Also identified by DOI 10.1371/journal.pone.0067725 and PMC identifier 3699639.
- Licence recorded as CC BY.
- The licence permits redistribution, so the abstract is shown in full and the full text is available from the publisher.
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.
Medical subject headings
- Models, Chemical
- Software
- Ubiquitin