289 citations · 375 across the 2 of their papers we have counts for
2 papers
q-bio.BM2021★ 86 cited
Best practices for constructing, preparing, and evaluating protein-ligand binding affinity benchmarks
David F. Hahn, Christopher I. Bayly, Hannah E. Bruce Macdonald +8
Free energy calculations are rapidly becoming indispensable in structure-enabled drug discovery programs. As new methods, force fields, and implementations are developed, assessing…
q-bio.BM2020★ 289 cited
Best Practices for Alchemical Free Energy Calculations
Antonia S. J. S. Mey, Bryce Allen, Hannah E. Bruce Macdonald +11
Alchemical free energy calculations are a useful tool for predicting free energy differences associated with the transfer of molecules from one environment to another. The hallmark…