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
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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