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

Tai-Sung Lee, Yuan Hu, Brad Sherborne, Zhuyan Guo, Darrin M. York
J. Chem. Theory Comput. ASAP
DOI: 10.1021/acs.jctc.7b00102
PMID: 28618232

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.


Research Areas: Quantum Biophysics

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