Ab initio molecular dynamics of protonated water clusters by integrated multicenter molecular‐orbital method

2011 ◽  
Vol 32 (13) ◽  
pp. 2902-2908
Author(s):  
Taro Udagawa ◽  
Shogo Sakai
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Orbital ◽  
Water Clusters ◽  
Ab Initio Molecular Dynamics ◽  
Orbital Method ◽  
Molecular Orbital Method

Fragment molecular orbital method: application to molecular dynamics simulation, ‘ab initio FMO-MD’

2003 ◽  
Vol 372 (3-4) ◽  
pp. 342-347 ◽  
Author(s):  
Yuto Komeiji ◽  
Tatsuya Nakano ◽  
Kaori Fukuzawa ◽  
Yutaka Ueno ◽  
Yuichi Inadomi ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Ab Initio ◽  
Molecular Orbital ◽  
Dynamics Simulation ◽  
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

Catalytic antibody design by ab-initio molecular orbital method

1994 ◽  
pp. 209-212
Author(s):  
Kazuo Teraishi ◽  
Minora Saito ◽  
Ikuo Fujii ◽  
Haraki Nakamura
Keyword(s):  
Ab Initio ◽  
Molecular Orbital ◽  
Orbital Method ◽  
Catalytic Antibody ◽  
Molecular Orbital Method ◽  
Antibody Design
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