Fragment Molecular Orbital Based Interaction Analyses on COVID-19 Main Protease - Inhibitor N3 Complex (PDB ID: 6LU7). - Ryo Hatada; Koji Okuwaki; Yuji Mochizuki; Yuma Handa; Kaori Fukuzawa; Yuto Komeiji; Yoshio Okiyama; Shigenori Tanaka (J. Chem. Inf. Model., 2020)

Geometry Optimization Using the Frozen Domain and Partial Dimer Approaches in the Fragment Molecular Orbital Method: Implementation, Benchmark, and Applications to Protein Ligand-Binding Sites. - Koji Okuwaki; Naoki Watanabe; Koichiro Kato; Chiduru Watanabe; Naofumi Nakayama; Akifumi Kato; Yuji Mochizuki; Tatsuya Nakano; Teruki Honma; Kaori Fukuzawa (J. Chem. Inf. Model., 2024)

Enhancement of energy decomposition analysis in fragment molecular orbital calculations. - Sota Matsuoka; Kota Sakakura; Yoshinobu Akinaga; Kazuki Akisawa; Koji Okuwaki; Hideo Doi; Yuji Mochizuki (J. Comput. Chem., 2024)

Large-Scale FMO-MP2 Calculations of the Spike Protein Droplet Model. - Hideo Doi; Tatsuya Nakano; Kota Sakakura; Kazuki Akisawa; Koji Okuwaki; Yoshinori Hirano; Eiji Yamamoto; Kenji Yasuoka; Satoshi Ohshima; Takahiro Katagiri; Yuji Mochizuki (J. Comput. Chem., 2025)