Free Energy Calculations Using the Movable Type Method with Molecular Dynamics Driven Protein-Ligand Sampling.
J. Chem. Inf. Model., 2022
The critical role of QM/MM X-ray refinement and accurate tautomer/protomer determination in structure-based drug design.
J. Comput. Aided Mol. Des., 2021
MovableType Software for Fast Free Energy-Based Virtual Screening: Protocol Development, Deployment, Validation, and Assessment.
J. Chem. Inf. Model., 2020
Quantum Mechanical Pairwise Decomposition Analysis of Protein Kinase B Inhibitors: Validating a New Tool for Guiding Drug Design.
J. Chem. Inf. Model., 2010