Ontology highlight
ABSTRACT:
SUBMITTER: Nguyen C
PROVIDER: S-EPMC6619770 | biostudies-literature | 2019
REPOSITORIES: biostudies-literature
Nguyen Crystal C Yamazaki Takeshi T Kovalenko Andriy A Case David A DA Gilson Michael K MK Kurtzman Tom T Luchko Tyler T
PloS one 20190710 7
Computed, high-resolution, spatial distributions of solvation energy and entropy can provide detailed information about the role of water in molecular recognition. While grid inhomogeneous solvation theory (GIST) provides rigorous, detailed thermodynamic information from explicit solvent molecular dynamics simulations, recent developments in the 3D reference interaction site model (3D-RISM) theory allow many of the same quantities to be calculated in a fraction of the time. However, 3D-RISM prod ...[more]