Log In Successful

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

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

Journal of Chemical Theory and Computation vol. 13  p. 3077-3084  DOI: 10.1021/acs.jctc.7b00102  
PMID/PMCID: PMC5843186 Published: 2017-07-05 

  View Full Article
 Download PDF

Tai-Sung Lee
Yuan Hu
Brad Sherborne
Zhuyan Guo
Darrin M. York

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.