Yuto Komeiji

Fragment molecular orbital method: analytical energy gradients

Kazuo Kitaura, Sin-ichirou Sugiki, Tatsuya Nakano et al. · Chemical Physics Letters · 2001 · 218 citations

Natural Sciences, Computational Chemistry, Quantum Chemistry +3

Fragment Molecular Orbital Based Interaction Analyses on COVID-19 Main Protease − Inhibitor N3 Complex (PDB ID: 6LU7)

Ryo Hatada, Koji Okuwaki, Yuji Mochizuki et al. · Journal of Chemical Information and Modeling · 2020 · 120 citations · Full text

Fragment Molecular Orbital, Virus Structure, Biochemistry +15

Fragment molecular orbital method: application to molecular dynamics simulation, ‘ab initio FMO-MD’

Yuto Komeiji, Tatsuya Nakano, Kaori Fukuzawa et al. · Chemical Physics Letters · 2003 · 119 citations

Engineering, Physics, Natural Sciences +10

Intra‐ and intermolecular interactions between cyclic‐AMP receptor protein and DNA: <i>Ab initio</i> fragment molecular orbital study

Kaori Fukuzawa, Yuto Komeiji, Yuji Mochizuki et al. · Journal of Computational Chemistry · 2006 · 117 citations

Fast and accurate molecular dynamics simulation of a protein using a special-purpose computer

Yuto Komeiji, Masami Uebayasi, Akihiro Shimizu et al. · Journal of Computational Chemistry · 1997 · 92 citations

Special-purpose Computer, Engineering, Molecular Biology +22