Toward Fast and Accurate Binding Affinity Prediction with pmemdGTI: An Efficient Implementation of GPU-Accelerated Thermodynamic Integration.
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ABSTRACT:
SUBMITTER: Lee TS
PROVIDER: S-EPMC5843186 | biostudies-literature | 2017 Jul
REPOSITORIES: biostudies-literature
Publications
Toward Fast and Accurate Binding Affinity Prediction with pmemdGTI: An Efficient Implementation of GPU-Accelerated Thermodynamic Integration.
Lee Tai-Sung TS Hu Yuan Y Sherborne Brad B Guo Zhuyan Z York Darrin M DM
Journal of chemical theory and computation 20170623 7
We report the implementation of the thermodynamic integration method on the pmemd module of the AMBER 16 package on GPUs (pmemdGTI). The pmemdGTI code typically delivers over 2 orders of magnitude of speed-up relative to a single CPU core for the calculation of ligand-protein binding affinities with no statistically significant numerical differences and thus provides a powerful new tool for drug discovery applications. ...[more]
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