19 citations · 19 across the 1 of their papers we have counts for
2 papers
physics.comp-ph2023★ 19 cited
Multimap targeted free energy estimation
Andrea Rizzi, Paolo Carloni, Michele Parrinello
We present a new method to compute free energies at a quantum mechanical (QM) level of theory from molecular simulations using cheap reference potential energy functions, such as f…
q-bio.BM2020
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…