Exhaustive search of the configurational space of heat-shock protein 90 with its inhibitor by multicanonical molecular dynamics based dynamic docking. - Gert-Jan Bekker; Mitsugu Araki; Kanji Oshima; Yasushi Okuno; Narutoshi Kamiya (J. Comput. Chem., 2020)

High-Precision Atomic Charge Prediction for Protein Systems Using Fragment Molecular Orbital Calculation and Machine Learning. - Koichiro Kato; Tomohide Masuda; Chiduru Watanabe; Naoki Miyagawa; Hideo Mizouchi; Shumpei Nagase; Kikuko Kamisaka; Kanji Oshima; Satoshi Ono; Hiroshi Ueda; Atsushi Tokuhisa; Ryo Kanada; et al. (J. Chem. Inf. Model., 2020)

Accurate Binding Configuration Prediction of a G-Protein-Coupled Receptor to Its Antagonist Using Multicanonical Molecular Dynamics-Based Dynamic Docking. - Gert-Jan Bekker; Mitsugu Araki; Kanji Oshima; Yasushi Okuno; Narutoshi Kamiya (J. Chem. Inf. Model., 2021)

Binding Mechanism between Platelet Glycoprotein and Cyclic Peptide Elucidated by McMD-Based Dynamic Docking. - Gert-Jan Bekker; Kanji Oshima; Mitsugu Araki; Yasushi Okuno; Narutoshi Kamiya (J. Chem. Inf. Model., 2024)