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Kazuo Kitaura

Showing results (51-60 of 75) with videos related to

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Physical Chemistry Chemical Physics : PCCP|April 5, 2017
The reaction mechanism of sarcosine oxidase elucidated using FMO and QM/MM methodsYukihiro Abe, Mitsuo Shoji, Yoshiaki Nishiya, et al.
Journal of Computational Chemistry|November 3, 2004
Ab initio quantum mechanical study of the binding energies of human estrogen receptor alpha with its ligands: an application of fragment molecular orbital methodKaori Fukuzawa, Kazuo Kitaura, Masami Uebayasi, et al.
Computational Biology and Chemistry|November 18, 2005
Ab initio fragment molecular orbital (FMO) method applied to analysis of the ligand-protein interaction in a pheromone-binding proteinTadashi Nemoto, Dmitri G Fedorov, Masami Uebayasi, et al.
Journal of Computational Chemistry|March 11, 2004
A new hierarchical parallelization scheme: generalized distributed data interface (GDDI), and an application to the fragment molecular orbital method (FMO)Dmitri G Fedorov, Ryan M Olson, Kazuo Kitaura, et al.
The Journal of Chemical Physics|May 3, 2013
Analytic second derivatives of the energy in the fragment molecular orbital methodHiroya Nakata, Takeshi Nagata, Dmitri G Fedorov, et al.
Journal of Computational Chemistry|March 3, 2007
Accuracy of the three-body fragment molecular orbital method applied to Møller-Plesset perturbation theoryDmitri G Fedorov, Kazuya Ishimura, Toyokazu Ishida, et al.
Journal of Computational Chemistry|April 11, 2006
The polarizable continuum model (PCM) interfaced with the fragment molecular orbital method (FMO)Dmitri G Fedorov, Kazuo Kitaura, Hui Li, et al.
The Journal of Chemical Physics|April 17, 2014
Unrestricted density functional theory based on the fragment molecular orbital method for the ground and excited state calculations of large systemsHiroya Nakata, Dmitri G Fedorov, Satoshi Yokojima, et al.
The Journal of Chemical Physics|March 1, 2013
Open-shell pair interaction energy decomposition analysis (PIEDA): formulation and application to the hydrogen abstraction in tripeptidesMandy C Green, Dmitri G Fedorov, Kazuo Kitaura, et al.
The Journal of Physical Chemistry. A|September 20, 2014
Efficient molecular dynamics simulations of multiple radical center systems based on the fragment molecular orbital methodHiroya Nakata, Michael W Schmidt, Dmitri G Fedorov, et al.
Pageof 8

Showing results (51-60 of 75) with videos related to

Sort By:
Pageof 8
Physical Chemistry Chemical Physics : PCCP|April 5, 2017
The reaction mechanism of sarcosine oxidase elucidated using FMO and QM/MM methodsYukihiro Abe, Mitsuo Shoji, Yoshiaki Nishiya, et al.
Journal of Computational Chemistry|November 3, 2004
Ab initio quantum mechanical study of the binding energies of human estrogen receptor alpha with its ligands: an application of fragment molecular orbital methodKaori Fukuzawa, Kazuo Kitaura, Masami Uebayasi, et al.
Computational Biology and Chemistry|November 18, 2005
Ab initio fragment molecular orbital (FMO) method applied to analysis of the ligand-protein interaction in a pheromone-binding proteinTadashi Nemoto, Dmitri G Fedorov, Masami Uebayasi, et al.
Journal of Computational Chemistry|March 11, 2004
A new hierarchical parallelization scheme: generalized distributed data interface (GDDI), and an application to the fragment molecular orbital method (FMO)Dmitri G Fedorov, Ryan M Olson, Kazuo Kitaura, et al.
The Journal of Chemical Physics|May 3, 2013
Analytic second derivatives of the energy in the fragment molecular orbital methodHiroya Nakata, Takeshi Nagata, Dmitri G Fedorov, et al.
Journal of Computational Chemistry|March 3, 2007
Accuracy of the three-body fragment molecular orbital method applied to Møller-Plesset perturbation theoryDmitri G Fedorov, Kazuya Ishimura, Toyokazu Ishida, et al.
Journal of Computational Chemistry|April 11, 2006
The polarizable continuum model (PCM) interfaced with the fragment molecular orbital method (FMO)Dmitri G Fedorov, Kazuo Kitaura, Hui Li, et al.
The Journal of Chemical Physics|April 17, 2014
Unrestricted density functional theory based on the fragment molecular orbital method for the ground and excited state calculations of large systemsHiroya Nakata, Dmitri G Fedorov, Satoshi Yokojima, et al.
The Journal of Chemical Physics|March 1, 2013
Open-shell pair interaction energy decomposition analysis (PIEDA): formulation and application to the hydrogen abstraction in tripeptidesMandy C Green, Dmitri G Fedorov, Kazuo Kitaura, et al.
The Journal of Physical Chemistry. A|September 20, 2014
Efficient molecular dynamics simulations of multiple radical center systems based on the fragment molecular orbital methodHiroya Nakata, Michael W Schmidt, Dmitri G Fedorov, et al.
Pageof 8