Application of the fragment molecular orbital method for determination of atomic charges on polypeptides. II. Towards an improvement of force fields used for classical molecular dynamics simulations

2009 ◽  
Vol 467 (4-6) ◽  
pp. 417-423 ◽  
Author(s):  
Yoshio Okiyama ◽  
Hirofumi Watanabe ◽  
Kaori Fukuzawa ◽  
Tatsuya Nakano ◽  
Yuji Mochizuki ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Molecular Orbital ◽  
Force Fields ◽  
Orbital Method ◽  
Atomic Charges ◽  
Molecular Orbital Method ◽  
Classical Molecular Dynamics ◽  
Dynamics Simulations

Efficient Molecular Dynamics Simulations of Multiple Radical Center Systems Based on the Fragment Molecular Orbital Method

2014 ◽  
Vol 118 (41) ◽  
pp. 9762-9771 ◽  
Author(s):  
Hiroya Nakata ◽  
Michael W. Schmidt ◽  
Dmitri G. Fedorov ◽  
Kazuo Kitaura ◽  
Shinichiro Nakamura ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Molecular Orbital ◽  
Orbital Method ◽  
Radical Center ◽  
Molecular Orbital Method ◽  
Fragment Molecular Orbital ◽  
Dynamics Simulations

Application of the fragment molecular orbital method for determination of atomic charges on polypeptides

2007 ◽  
Vol 449 (4-6) ◽  
pp. 329-335 ◽  
Author(s):  
Yoshio Okiyama ◽  
Hirofumi Watanabe ◽  
Kaori Fukuzawa ◽  
Tatsuya Nakano ◽  
Yuji Mochizuki ◽  
...  
Keyword(s):  
Molecular Orbital ◽  
Orbital Method ◽  
Atomic Charges ◽  
Molecular Orbital Method ◽  
Fragment Molecular Orbital
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