High-throughput quantum-mechanics/molecular-mechanics (ONIOM) macromolecular crystallographic refinement with PHENIX/DivCon: the impact of mixed Hamiltonian methods on ligand and p...

por Borbulevych, Oleg, Martin, Roger I., Westerhoff, Lance M.
Publicado 2018

The critical role of QM/MM X-ray refinement and accurate tautomer/protomer determination in structure-based drug design

por Borbulevych, Oleg Y., Martin, Roger I., Westerhoff, Lance M.
Publicado 2020

XModeScore: a novel method for accurate protonation/tautomer-state determination using quantum-mechanically driven macromolecular X-ray crystallographic refinement

por Borbulevych, Oleg, Martin, Roger I., Tickle, Ian J., Westerhoff, Lance M.
Publicado 2016

MovableType Software for Fast Free Energy-Based Virtual Screening: Protocol Development, Deployment, Validation, and Assessment

por Zheng, Zheng, Borbulevych, Oleg Y., Liu, Hao, Deng, Jianpeng, Martin, Roger I., Westerhoff, Lance M.
Publicado 2020