Quantum Mechanical Pairwise Decomposition Analysis of Protein Kinase B Inhibitors: Validating a New Tool for Guiding Drug Design. - Xiaohua Zhang; Alan C. Gibbs; Charles H. Reynolds; Martin B. Peters; Lance M. Westerhoff (J. Chem. Inf. Model., 2010)

MovableType Software for Fast Free Energy-Based Virtual Screening: Protocol Development, Deployment, Validation, and Assessment. - Zheng Zheng 002; Oleg Y. Borbulevych; Hao Liu; Jianpeng Deng; Roger I. Martin; Lance M. Westerhoff (J. Chem. Inf. Model., 2020)

The critical role of QM/MM X-ray refinement and accurate tautomer/protomer determination in structure-based drug design. - Oleg Y. Borbulevych; Roger I. Martin; Lance M. Westerhoff (J. Comput. Aided Mol. Des., 2021)

Free Energy Calculations Using the Movable Type Method with Molecular Dynamics Driven Protein-Ligand Sampling. - Wenlang Liu; Zhenhao Liu; Hao Liu; Lance M. Westerhoff; Zheng Zheng 002 (J. Chem. Inf. Model., 2022)