研究キーワード (8件)：
生体高分子
, フラグメント分子軌道法
, 非経験的分子軌道法
, 分子軌道法
, DNA
, Fragment MO Protein
, Ab Initio MO
, Molecular Orbital Method
競争的資金等の研究課題 (2件)：
フラグメント分子軌道法プログラムの開発と生体系への応用
Development of fragment molecular orbital method program (ABINIT-MP)
論文 (98件)：
Koji Okuwaki, Naoki Watanabe, Koichiro Kato, Chiduru Watanabe, Naofumi Nakayama, Akifumi Kato, Yuji Mochizuki, Tatsuya Nakano, Teruki Honma, Kaori Fukuzawa. Geometry Optimization using the Frozen Domain and Partial Dimer Approach with the Fragment Molecular Orbital Method: Implementation, Benchmark, and Application for Ligand-Binding Site of Proteins. 2024
Tatsuya NAKANO, Yoshio OKIYAMA, Katsunori SEGAWA, Yoshiro SAITO, Yuji MOCHIZUKI, Yuto KOMEIJI. Acceleration of Environmental Electrostatic Potential Using Cholesky Decomposition with Adaptive Metric (CDAM) for Fragment Molecular Orbital-based Molecular Dynamics (FMO-MD) Simulation. Journal of Computer Chemistry, Japan -International Edition. 2024. 10. n/a-n/a
Yoshio Okiyama, Tatsuya Nakano, Chiduru Watanabe, Kaori Fukuzawa, Yuto Komeiji, Katsunori Segawa, Yuji Mochizuki. Acceleration of Environmental Electrostatic Potential Using Cholesky Decomposition with Adaptive Metric (CDAM) for Fragment Molecular Orbital (FMO) Method. Bulletin of the Chemical Society of Japan. 2021. 94. 1. 91-96
Yuji Mochizuki, Tatsuya Nakano, Kota Sakakura, Yoshio Okiyama, Hiromasa Watanabe, Koichiro Kato, Yoshinobu Akinaga, Shinya Sato, Jun-inchi Yamamoto, Katsumi Yamashita, et al. The ABINIT-MP Program. Recent Advances of the Fragment Molecular Orbital Method. 2021. 53-67
Kaori Fukuzawa, Chiduru Watanabe, Yoshio Okiyama, Tatsuya Nakano. How to Perform FMO Calculation in Drug Discovery. Recent Advances of the Fragment Molecular Orbital Method. 2021. 93-125
