scholarly journals Random matrix theory for an inter-fragment interaction energy matrix in fragment molecular orbital method

2018 ◽  
Vol 18 (0) ◽  
pp. 123-153
Author(s):  
Masanori Yamanaka
Keyword(s):  
Interaction Energy ◽  
Molecular Orbital ◽  
Random Matrix Theory ◽  
Random Matrix ◽  
Matrix Theory ◽  
Orbital Method ◽  
Molecular Orbital Method ◽  
Energy Matrix ◽  
Fragment Molecular Orbital ◽  
Fragment Interaction

Electron-correlated fragment-molecular-orbital calculations for biomolecular and nano systems

2014 ◽  
Vol 16 (22) ◽  
pp. 10310-10344 ◽  
Author(s):  
Shigenori Tanaka ◽  
Yuji Mochizuki ◽  
Yuto Komeiji ◽  
Yoshio Okiyama ◽  
Kaori Fukuzawa
Keyword(s):  
Interaction Energy ◽  
Molecular Orbital ◽  
Energy Analysis ◽  
Orbital Method ◽  
Molecular Orbital Calculations ◽  
Molecular Orbital Method ◽  
Fragment Molecular Orbital

One can perform the interaction energy analysis of protein–ligand systems in atomic detail on the basis of the fragment molecular orbital method.

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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