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Publications, Small Molecule Drug Discovery, Software, XFEP

Perspective on SAMPL and D3R blind prediction challenges for Physics-Based Free Energy Methods

Publications, Small Molecule Drug Discovery, Software, XFEP

A Cloud Computing Platform for Scalable Relative and Absolute Binding Free Energy Prediction: New Opportunities and Challenges for Drug Discovery

Publications, Small Molecule Drug Discovery, Software, XFEP

Scaffold Hopping Transformations Using Auxiliary Restraints for Calculating Accurate Relative Binding Free Energies

Publications, Small Molecule Drug Discovery, Software, XFEP

Optimal Designs for Pairwise Calculation: an Application to Free Energy Perturbation in Minimizing Prediction Variability

Discovery Chemistry, Publications, Software, XFEP

Enhanced QM/MM sampling for free energy calculation of chemical reactions: A case study of double proton transfer