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Publications, Small Molecule Drug Discovery, Solid State Research

Prediction of the Relative Free Energies of Drug Polymorphs Above Zero Kelvin

Publications, Small Molecule Drug Discovery, Solid State Research

Computational Insights into Kinetic Hindrance Affecting Crystallization of Stable Forms of Active Pharmaceutical Ingredients

Publications, Small Molecule Drug Discovery, Solid State Research

Overcoming the difficulties of predicting conformational polymorph energetics in molecular crystals via correlated wavefunction methods

Publications, Small Molecule Drug Discovery

Guiding Lead Optimization for Solubility Improvement with Physics-Based Modeling

Publications, Small Molecule Drug Discovery, Software, XFEP

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

Publications, Solid State Research

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

Publications, Solid State Research

Solubility of paracetamol in ethanol by molecular dynamics using the extended Einstein crystal method and experiments

Discovery Chemistry, Publications, Software, XFEP

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

Discovery Chemistry, Publications

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

Publications, Solid State Research

Harnessing Cloud Architecture for Crystal Structure Prediction Calculations

Discovery Chemistry, Publications

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

Discovery Chemistry, Publications

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