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• W3131503586 abstract "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 simulations using RF achieve comparable results to those using PME but gain more efficiency when using CPU and similar performance using GPU. The results from this work encourage more use of RF in molecular simulations." @default.
• W3131503586 created "2021-03-01" @default.
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• W3131503586 date "2021-03-09" @default.
• W3131503586 modified "2023-10-14" @default.
• W3131503586 title "A Benchmark of Electrostatic Method Performance in Relative Binding Free Energy Calculations" @default.
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• W3131503586 doi "https://doi.org/10.1021/acs.jcim.0c01424" @default.
• W3131503586 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/8208087" @default.
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