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

2021 ◽  
Vol 275 ◽  
pp. 106608
Author(s):  
Divya Shaji ◽  
Shohei Yamamoto ◽  
Ryosuke Saito ◽  
Ryo Suzuki ◽  
Shunya Nakamura ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Severe Acute Respiratory Syndrome ◽  
Ab Initio ◽  
Molecular Orbital ◽  
Molecular Orbital Calculations ◽  
Fragment Molecular Orbital ◽  
Main Protease ◽  
Natural Inhibitors

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

2018 ◽  
Vol 18 (0) ◽  
pp. 44-57 ◽  
Author(s):  
Shintaro Ota ◽  
Shougo Tomioka ◽  
Haruki Sogawa ◽  
Riku Satou ◽  
Mitsuki Fujimori ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Ab Initio ◽  
Molecular Orbital ◽  
Molecular Orbital Calculations ◽  
Binding Properties ◽  
Fragment Molecular Orbital

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

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 ◽  
Molecular Orbital Calculations ◽  
Fragment Molecular Orbital

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

2011 ◽  
Vol 112 (1) ◽  
pp. 289-299 ◽  
Author(s):  
Satoshi Miyagi ◽  
Satoshi Sawamura ◽  
Eri Yoshikawa ◽  
Kenichi Dedachi ◽  
Satoshi Itoh ◽  
...  
Keyword(s):  
Ab Initio ◽  
Aryl Hydrocarbon Receptor ◽  
Molecular Orbital ◽  
Molecular Orbital Calculations ◽  
Specific Interactions ◽  
Fragment Molecular Orbital ◽  
Aryl Hydrocarbon
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