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.
Original language | English (US) |
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Pages (from-to) | 3077-3084 |
Number of pages | 8 |
Journal | Journal of Chemical Theory and Computation |
Volume | 13 |
Issue number | 7 |
DOIs | |
State | Published - Jul 11 2017 |
All Science Journal Classification (ASJC) codes
- Computer Science Applications
- Physical and Theoretical Chemistry