Ontology highlight
ABSTRACT:
SUBMITTER: Tsai HC
PROVIDER: S-EPMC7686255 | biostudies-literature | 2020 Nov
REPOSITORIES: biostudies-literature
Tsai Hsu-Chun HC Tao Yujun Y Lee Tai-Sung TS Merz Kenneth M KM York Darrin M DM
Journal of chemical information and modeling 20200706 11
Herein we provide high-precision validation tests of the latest GPU-accelerated free energy code in AMBER. We demonstrate that consistent free energy results are obtained in both the gas phase and in solution. We first show, in the context of thermodynamic integration (TI), that the results are invariant with respect to "split" (e.g., stepwise decharge-vdW-recharge) versus "unified" protocols. This brought to light a subtle inconsistency in previous versions of AMBER that was traced to the impro ...[more]