Guiding Lead Optimization for Solubility Improvement with Physics-Based Modeling

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

Solid-Form Transition Temperature Prediction from a Virtual Polymorph Screening: A Reality Check

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

Understanding the entropic effect in chorismate mutase reaction catalyzed by isochorismate-pyruvate lyase from Pseudomonas aeruginosa (PchB)?

Harnessing Cloud Architecture for Crystal Structure Prediction Calculations

Tuning peptide self-assembly by an in-tether chiral center

CHARMM Drude Polarizable Force Field for Glycosidic Linkages Involving Pyranoses and Furanoses

Proper balance of solvent-solute and solute-solute interactions in the treatment of the diffusion of glucose using the Drude polarizable force field