FMODB: The World’s First Database of Quantum Mechanical Calculations for Biomacromolecules Based on the Fragment Molecular Orbital Method

We developed the world’s first web-based public database for the storage, management, and sharing of fragment molecular orbital (FMO) calculation data sets describing the complex interactions between biomacromolecules, named FMO Database (https://drugdesign.riken.jp/FMODB/). Each entry in the databa...

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Veröffentlicht in:	Journal of chemical information and modeling 2021-02, Vol.61 (2), p.777-794
Hauptverfasser:	Takaya, Daisuke, Watanabe, Chiduru, Nagase, Shunpei, Kamisaka, Kikuko, Okiyama, Yoshio, Moriwaki, Hirotomo, Yuki, Hitomi, Sato, Tomohiro, Kurita, Noriyuki, Yagi, Yoichiro, Takagi, Tatsuya, Kawashita, Norihito, Takaba, Kenichiro, Ozawa, Tomonaga, Takimoto-Kamimura, Midori, Tanaka, Shigenori, Fukuzawa, Kaori, Honma, Teruki
Format:	Artikel
Sprache:	eng
Schlagworte:	Affinity Binding Computational Chemistry Data base management systems Datasets Hydrogen bonds Inhibitors Ion pairs Mathematical analysis Molecular orbitals Quantum mechanics Statistical analysis
Online-Zugang:	Volltext
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