Ontology highlight
ABSTRACT:
SUBMITTER: Huang H
PROVIDER: S-EPMC6600810 | biostudies-literature | 2018 Nov
REPOSITORIES: biostudies-literature
Huang He H Simmerling Carlos C
Journal of chemical theory and computation 20181025 11
We propose a pairwise and readily parallelizable SASA-based nonpolar solvation approach for protein simulations, inspired by our previous pairwise GB polar solvation model development. In this work, we developed a novel function to estimate the atomic and molecular SASAs of proteins, which results in comparable accuracy as the LCPO algorithm in reproducing numerical icosahedral-based SASA values. Implemented in Amber software and tested on consumer GPUs, our pwSASA method reasonably reproduces L ...[more]