研究紹介
研究テーマ
巨大分子系の自動反応経路探索法の開発と応用
キーワード
理論化学
研究概要
酵素反応や溶液中の反応経路自動探索を効率良く実行可能な手法の開発と応用を行なっています．
代表的な研究成果
- Roles of Closed- and Open-Loop Conformations in Large-Scale Structural Transitions of l-Lactate Dehydrogenase
K. Suzuki, S. Maeda, and K. Morokuma, ACS Omega, 2019, 4, 1178-1184
DOI: 10.1021/acsomega.8b02813 - Implementation and Performance of the Artificial ForceInduced Reaction Method in the GRRM17 Program
S. Maeda, Y. Harabuchi, M. Takagi, K. Saita, K. Suzuki, T. Ichino, Y. Sumiya, K. Sugiyama, and Yuriko Ono, J. Comp. Chem., 2018, 39, 233-250
DOI: 10.1002/jcc.25106 - Multistructural microiteration technique for geometry optimization and reaction path calculation in large systems
K. Suzuki, K. Morokuma, and S. Maeda, J. Comp. Chem., 2017, 38, 2213-2221
DOI: 10.1002/jcc.24857 - Multicomponent Molecular Orbital–Climbing Image–Nudged Elastic Band Method to Analyze Chemical Reactions Including Nuclear Quantum Effect
T. Udagawa, K. Suzuki, and M. Tachikawa, ChemPhysChem, 2015, 16, 3156-3160
DOI: 10.1002/cphc.201500498 - Efficient ab initio path integral hybrid Monte Carlo based on the fourth-order Trotter expansion: Application to fluoride ion-water cluster
K. Suzuki, M. Tachikawa, and M. Shiga, J. Chem. Phys., 2010, 132, 144108
DOI: 10.1063/1.3367724