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The Journal of Physical Chemistry. B|December 30, 2017
Fragment Molecular Orbital Based Parametrization Procedure for Mesoscopic Structure Prediction of Polymeric MaterialsKoji Okuwaki, Yuji Mochizuki, Hideo Doi, et al.
Physical Chemistry Chemical Physics : PCCP|March 28, 2022
Variational quantum eigensolver simulations with the multireference unitary coupled cluster ansatz: a case study of the C2 quasi-reaction pathway of beryllium insertion into a H2 moleculeKenji Sugisaki, Takumi Kato, Yuichiro Minato, et al.
The Journal of Physical Chemistry Letters|November 12, 2021
Interaction Analysis on the SARS-CoV-2 Spike Protein Receptor Binding Domain Using Visualization of the Interfacial Electrostatic ComplementarityTakeshi Ishikawa, Hiroki Ozono, Kazuki Akisawa, et al.
RSC Advances|May 13, 2022
Theoretical analyses on water cluster structures in polymer electrolyte membrane by using dissipative particle dynamics simulations with fragment molecular orbital based effective parametersKoji Okuwaki, Yuji Mochizuki, Hideo Doi, et al.
Journal of Computational Chemistry|December 30, 2023
Enhancement of energy decomposition analysis in fragment molecular orbital calculationsSota Matsuoka, Kota Sakakura, Yoshinobu Akinaga, et al.
RSC Advances|April 15, 2022
Interaction analyses of SARS-CoV-2 spike protein based on fragment molecular orbital calculationsKazuki Akisawa, Ryo Hatada, Koji Okuwaki, et al.
Chemical Communications (Cambridge, England)|April 2, 2024
Towards tailoring hydrophobic interaction with uranyl(VI) oxygen for C-H activationSatoru Tsushima, Jérôme Kretzschmar, Hideo Doi, et al.
ACS Omega|December 22, 2025
Dynamical Fragment Molecular Orbital Interaction Analysis of SARS-CoV‑2 RNA-Dependent RNA Polymerase and RemdesivirShuhei Miyakawa, Koji Okuwaki, Yusuke Kawashima, et al.
ACS Chemical Neuroscience|January 4, 2020
Stabilization Mechanism for a Nonfibrillar Amyloid β Oligomer Based on Formation of a Hydrophobic Core Determined by Dissipative Particle DynamicsRyoko Kawai, Shuntaro Chiba, Koji Okuwaki, et al.
Journal of Chemical Information and Modeling|June 17, 2020
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.
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