Ontology highlight
ABSTRACT:
SUBMITTER: Harger M
PROVIDER: S-EPMC5539969 | biostudies-literature | 2017 Sep
REPOSITORIES: biostudies-literature
Harger Matthew M Li Daniel D Wang Zhi Z Dalby Kevin K Lagardère Louis L Piquemal Jean-Philip JP Ponder Jay J Ren Pengyu P
Journal of computational chemistry 20170610 23
The capabilities of the polarizable force fields for alchemical free energy calculations have been limited by the high computational cost and complexity of the underlying potential energy functions. In this work, we present a GPU-based general alchemical free energy simulation platform for polarizable potential AMOEBA. Tinker-OpenMM, the OpenMM implementation of the AMOEBA simulation engine has been modified to enable both absolute and relative alchemical simulations on GPUs, which leads to a ∼2 ...[more]