Toward Fast and Accurate Binding Affinity Prediction with PmemdGTI: An Efficient Implementation of GPU-Accelerated Thermodynamic Integration

Overview

Journal J Chem Theory Comput

Publisher American Chemical Society

Specialties Biochemistry
Chemistry

Date 2017 Jun 16

PMID 28618232

Citations 51

Authors

Tai-Sung Lee

Yuan Hu

Brad Sherborne

Zhuyan Guo

Darrin M York

Affiliations

Soon will be listed here.

Abstract

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.

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