Proposal of novel natural inhibitors of severe acute respiratory syndrome coronavirus 2 main protease: Molecular docking and ab initio fragment molecular orbital calculations

Main Protease ◽

Natural Inhibitors

Binding properties between curcumin and malarial tubulin: molecular-docking and ab initio fragment molecular orbital calculations

Chem-Bio Informatics Journal ◽

10.1273/cbij.18.44 ◽

2018 ◽

Vol 18 (0) ◽

pp. 44-57 ◽

Cited By ~ 2

Author(s):

Shintaro Ota ◽

Shougo Tomioka ◽

Haruki Sogawa ◽

Riku Satou ◽

Mitsuki Fujimori ◽

...

Keyword(s):

Molecular Docking ◽

Ab Initio ◽

Molecular Orbital ◽

Binding Properties ◽

Specific interactions between amyloid-β peptides in an amyloid-β hexamer with three-fold symmetry: Ab initio fragment molecular orbital calculations in water

Chemical Physics Letters ◽

10.1016/j.cplett.2017.01.041 ◽

2017 ◽

Vol 672 ◽

pp. 13-20 ◽

Cited By ~ 6

Author(s):

Hiromi Ishimura ◽

Shogo Tomioka ◽

Ryushi Kadoya ◽

Kanako Shimamura ◽

Akisumi Okamoto ◽

...

Keyword(s):

Ab Initio ◽

Molecular Orbital ◽

Amyloid Β ◽

Specific Interactions ◽

Specific interactions between 2-trans enoyl-acyl carrier protein reductase and its ligand: Protein-ligand docking and ab initio fragment molecular orbital calculations

Journal of Molecular Graphics and Modelling ◽

10.1016/j.jmgm.2019.02.011 ◽

2019 ◽

Vol 88 ◽

pp. 299-308

Author(s):

Naruedon Phusi ◽

Riku Sato ◽

Takuya Ezawa ◽

Shogo Tomioka ◽

Chayanin Hanwarinroj ◽

...

Keyword(s):

Ab Initio ◽

Molecular Orbital ◽

Acyl Carrier Protein ◽

Ligand Docking ◽

Carrier Protein ◽

Specific Interactions ◽

2P029 Ab initio fragment molecular orbital calculations on specific interactions between butylcholinesterase and its inhibitors(01B. Protein: Structure & Function,Poster,The 52nd Annual Meeting of the Biophysical Society of Japan(BSJ2014))

Seibutsu Butsuri ◽

10.2142/biophys.54.s199_5 ◽

2014 ◽

Vol 54 (supplement1-2) ◽

pp. S199

Author(s):

Takeru Murakawa ◽

Tomoya Suzuki ◽

Tareq Khan ◽

Noriyuki Kurita

Keyword(s):

Protein Structure ◽

Structure Function ◽

Ab Initio ◽

Annual Meeting ◽

Molecular Orbital ◽

Specific Interactions ◽

Biophysical Society

Design of galardine analogs as putative psudolysin inhibitors based on ab initio fragment molecular orbital calculations

Journal of Biomolecular Structure and Dynamics ◽

10.1080/07391102.2019.1656672 ◽

2019 ◽

Vol 38 (11) ◽

pp. 3307-3317

Author(s):

Takuya Ezawa ◽

Satoshi Sugiyama ◽

Ayami Ara ◽

Ingebrigt Sylte ◽

Noriyuki Kurita

Keyword(s):

Ab Initio ◽

Molecular Orbital ◽

Ab initio fragment molecular orbital calculations on specific interactions between aryl hydrocarbon receptor and dioxin

International Journal of Quantum Chemistry ◽

10.1002/qua.23212 ◽

2011 ◽

Vol 112 (1) ◽

pp. 289-299 ◽

Cited By ~ 2

Author(s):

Satoshi Miyagi ◽

Satoshi Sawamura ◽

Eri Yoshikawa ◽

Kenichi Dedachi ◽

Satoshi Itoh ◽

...

Keyword(s):

Ab Initio ◽

Aryl Hydrocarbon Receptor ◽

Molecular Orbital ◽

Specific Interactions ◽

Aryl Hydrocarbon

Theoretical Study on Intermolecular Interactions in Complexes of Cyclodextrins with Bile Acids: DFT and Ab Initio Fragment Molecular Orbital Calculations

Bulletin of the Chemical Society of Japan ◽

10.1246/bcsj.20130205 ◽

2014 ◽

Vol 87 (2) ◽

pp. 258-266 ◽

Cited By ~ 3

Author(s):

Lan Yao ◽

Yukie Mori ◽

Keiko Takano

Keyword(s):

Ab Initio ◽

Bile Acids ◽

Molecular Orbital ◽

Intermolecular Interactions ◽

Theoretical Study ◽

Prediction of probable mutations in influenza virus hemagglutinin protein based on large-scale ab initio fragment molecular orbital calculations

Journal of Molecular Graphics and Modelling ◽

10.1016/j.jmgm.2011.06.011 ◽

2011 ◽

Vol 30 ◽

pp. 110-119 ◽

Cited By ~ 20

Author(s):

Akio Yoshioka ◽

Kaori Fukuzawa ◽

Yuji Mochizuki ◽

Katsumi Yamashita ◽

Tatsuya Nakano ◽

...

Keyword(s):

Influenza Virus ◽

Ab Initio ◽

Molecular Orbital ◽

Large Scale ◽

Influenza Virus Hemagglutinin ◽

Hemagglutinin Protein

Change in binding states between catabolite activating protein and DNA induced by ligand-binding: molecular dynamics and ab initio fragment molecular orbital calculations

Journal of Molecular Modeling ◽

10.1007/s00894-019-4087-3 ◽

2019 ◽

Vol 25 (7) ◽

Cited By ~ 2

Author(s):

Ryo Anan ◽

Toshiya Nakamura ◽

Kanako Shimamura ◽

Yuki Matsushita ◽

Tatsuya Ohyama ◽

...

Keyword(s):

Molecular Dynamics ◽

Ligand Binding ◽

Ab Initio ◽

Molecular Orbital ◽

Binding sites of Zantrin inhibitors to the bacterial cell division protein FtsZ: Molecular docking and ab initio molecular orbital calculations

Chemical Physics ◽

10.1016/j.chemphys.2019.110603 ◽

2020 ◽

Vol 530 ◽

pp. 110603 ◽

Cited By ~ 4

Author(s):

Haruki Sogawa ◽

Riku Sato ◽

Katsumi Suzuki ◽

Shogo Tomioka ◽

Tomoki Shinzato ◽

...

Keyword(s):

Molecular Docking ◽

Cell Division ◽

Ab Initio ◽

Molecular Orbital ◽

Binding Sites ◽

Bacterial Cell ◽

Bacterial Cell Division ◽

Cell Division Protein