289 citations · 351 across the 3 of their papers we have counts for
3 papers
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…
Targeted free energy perturbation revisited: Accurate free energies from mapped reference potentials
Andrea Rizzi, Paolo Carloni, Michele Parrinello
We present an approach that extends the theory of targeted free energy perturbation (TFEP) to calculate free energy differences and free energy surfaces at an accurate quantum mech…
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…