230 citations · 230 across the 1 of their papers we have counts for
3 papers
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…
Machine learning force fields and coarse-grained variables in molecular dynamics: application to materials and biological systems
Paraskevi Gkeka, Gabriel Stoltz, Amir Barati Farimani +14
Machine learning encompasses a set of tools and algorithms which are now becoming popular in almost all scientific and technological fields. This is true for molecular dynamics as…
Graph Nets for Partial Charge Prediction
Yuanqing Wang, Josh Fass, Chaya D. Stern +2
Atomic partial charges are crucial parameters for Molecular Dynamics (MD) simulations, molecular mechanics calculations, and virtual screening, as they determine the electrostatic…