A Benchmark of Electrostatic Method Performance in Relative Binding Free Energy Calculations.
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ABSTRACT:
SUBMITTER: Ge Y
PROVIDER: S-EPMC8208087 | biostudies-literature | 2021 Mar
REPOSITORIES: biostudies-literature
Publications
A Benchmark of Electrostatic Method Performance in Relative Binding Free Energy Calculations.
Ge Yunhui Y Hahn David F DF Mobley David L DL
Journal of chemical information and modeling 20210309 3
Relative free energy calculations are fast becoming a critical part of early stage pharmaceutical design, making it important to know how to obtain the best performance with these calculations in applications that could span hundreds of calculations and molecules. In this work, we compared two different treatments of long-range electrostatics, Particle Mesh Ewald (PME) and Reaction Field (RF), in relative binding free energy calculations using a nonequilibrium switching protocol. We found simula ...[more]
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