A theoretical study of the two binding modes between lysozyme and tri-NAG with an explicit solvent model based on the fragment molecular orbital method

2013 ◽  
Vol 15 (10) ◽  
pp. 3646 ◽  
Author(s):  
Takeshi Ishikawa ◽  
Raghunadha Reddy Burri ◽  
Yuji O. Kamatari ◽  
Shun Sakuraba ◽  
Nobuyuki Matubayasi ◽  
...  
Keyword(s):  
Molecular Orbital ◽  
Theoretical Study ◽  
Orbital Method ◽  
Binding Modes ◽  
Molecular Orbital Method ◽  
Fragment Molecular Orbital ◽  
Model Based ◽  
Explicit Solvent ◽  
Solvent Model ◽  
Explicit Solvent Model

scholarly journals Theoretical Study on Emission Spectra of Bioluminescent Luciferases by Fragment Molecular Orbital Method

2008 ◽  
Vol 9 ◽  
pp. 47-54 ◽  
Author(s):  
Ayumu Tagami ◽  
Nobuhiro Ishibashi ◽  
Dai-ichiro Kato ◽  
Naoki Taguchi ◽  
Yuji Mochizuki ◽  
...  
Keyword(s):  
Molecular Orbital ◽  
Theoretical Study ◽  
Emission Spectra ◽  
Orbital Method ◽  
Molecular Orbital Method ◽  
Fragment Molecular Orbital

Simulations of Chemical Reactions with the Frozen Domain Formulation of the Fragment Molecular Orbital Method

2015 ◽  
Vol 11 (7) ◽  
pp. 3053-3064 ◽  
Author(s):  
Hiroya Nakata ◽  
Dmitri G. Fedorov ◽  
Takeshi Nagata ◽  
Kazuo Kitaura ◽  
Shinichiro Nakamura
Keyword(s):  
Molecular Orbital ◽  
Chemical Reactions ◽  
Orbital Method ◽  
Molecular Orbital Method ◽  
Fragment Molecular Orbital

Extension of the fragment molecular orbital method to treat large open-shell systems in solution

2015 ◽  
Vol 635 ◽  
pp. 86-92 ◽  
Author(s):  
Hiroya Nakata ◽  
Dmitri G. Fedorov ◽  
Kazuo Kitaura ◽  
Shinichiro Nakamura
Keyword(s):  
Molecular Orbital ◽  
Open Shell ◽  
Orbital Method ◽  
Molecular Orbital Method ◽  
Fragment Molecular Orbital

scholarly journals Molecular Interactions between Estrogen Receptor and Its Ligand Studied by the ab Initio Fragment Molecular Orbital Method

2006 ◽  
Vol 110 (47) ◽  
pp. 24276-24276 ◽  
Author(s):  
Kaori Fukuzawa ◽  
Yuji Mochizuki ◽  
Shigenori Tanaka ◽  
Kazuo Kitaura ◽  
Tatsuya Nakano
Keyword(s):  
Estrogen Receptor ◽  
Ab Initio ◽  
Molecular Orbital ◽  
Molecular Interactions ◽  
Orbital Method ◽  
Molecular Orbital Method ◽  
Fragment Molecular Orbital
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