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Kazuo Kitaura

Showing results (61-70 of 75) with videos related to

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The Journal of Chemical Physics|August 3, 2012
Unrestricted Hartree-Fock based on the fragment molecular orbital method: energy and its analytic gradientHiroya Nakata, Dmitri G Fedorov, Takeshi Nagata, et al.
Journal of Computational Chemistry|July 2, 2009
Energy gradients in combined fragment molecular orbital and polarizable continuum model (FMO/PCM) calculationHui Li, Dmitri G Fedorov, Takeshi Nagata, et al.
Bioorganic & Medicinal Chemistry Letters|May 6, 2009
Structural insight into human CK2alpha in complex with the potent inhibitor ellagic acidYusuke Sekiguchi, Tetsuko Nakaniwa, Takayoshi Kinoshita, et al.
Journal of Computational Chemistry|June 6, 2009
Fragment molecular orbital study of the electronic excitations in the photosynthetic reaction center of Blastochloris viridisTsutomu Ikegami, Toyokazu Ishida, Dmitri G Fedorov, et al.
The Journal of Chemical Physics|April 3, 2015
Analytic second derivative of the energy for density functional theory based on the three-body fragment molecular orbital methodHiroya Nakata, Dmitri G Fedorov, Federico Zahariev, et al.
The Journal of Organic Chemistry|May 20, 2006
Synthesis of (Z)-alkene and (E)-fluoroalkene-containing diketopiperazine mimetics utilizing organocopper-mediated reduction-alkylation and diastereoselectivity examination using DFT calculationsAyumu Niida, Makiko Mizumoto, Tetsuo Narumi, et al.
Acta Crystallographica. Section F, Structural Biology and Crystallization Communications|February 6, 2009
Structure of human protein kinase CK2 alpha 2 with a potent indazole-derivative inhibitorTetsuko Nakaniwa, Takayoshi Kinoshita, Yusuke Sekiguchi, et al.
Journal of Chemical Theory and Computation|February 26, 2016
Importance of Three-Body Interactions in Molecular Dynamics Simulations of Water Demonstrated with the Fragment Molecular Orbital MethodSpencer R Pruitt, Hiroya Nakata, Takeshi Nagata, et al.
Journal of Medicinal Chemistry|May 24, 2011
Structure-activity relationships of carboline and carbazole derivatives as a novel class of ATP-competitive kinesin spindle protein inhibitorsTomoki Takeuchi, Shinya Oishi, Toshiaki Watanabe, et al.
Molecular and Cellular Biochemistry|July 8, 2011
A detailed thermodynamic profile of cyclopentyl and isopropyl derivatives binding to CK2 kinaseTakayoshi Kinoshita, Yusuke Sekiguchi, Harumi Fukada, et al.
Pageof 8

Showing results (61-70 of 75) with videos related to

Sort By:
Pageof 8
The Journal of Chemical Physics|August 3, 2012
Unrestricted Hartree-Fock based on the fragment molecular orbital method: energy and its analytic gradientHiroya Nakata, Dmitri G Fedorov, Takeshi Nagata, et al.
Journal of Computational Chemistry|July 2, 2009
Energy gradients in combined fragment molecular orbital and polarizable continuum model (FMO/PCM) calculationHui Li, Dmitri G Fedorov, Takeshi Nagata, et al.
Bioorganic & Medicinal Chemistry Letters|May 6, 2009
Structural insight into human CK2alpha in complex with the potent inhibitor ellagic acidYusuke Sekiguchi, Tetsuko Nakaniwa, Takayoshi Kinoshita, et al.
Journal of Computational Chemistry|June 6, 2009
Fragment molecular orbital study of the electronic excitations in the photosynthetic reaction center of Blastochloris viridisTsutomu Ikegami, Toyokazu Ishida, Dmitri G Fedorov, et al.
The Journal of Chemical Physics|April 3, 2015
Analytic second derivative of the energy for density functional theory based on the three-body fragment molecular orbital methodHiroya Nakata, Dmitri G Fedorov, Federico Zahariev, et al.
The Journal of Organic Chemistry|May 20, 2006
Synthesis of (Z)-alkene and (E)-fluoroalkene-containing diketopiperazine mimetics utilizing organocopper-mediated reduction-alkylation and diastereoselectivity examination using DFT calculationsAyumu Niida, Makiko Mizumoto, Tetsuo Narumi, et al.
Acta Crystallographica. Section F, Structural Biology and Crystallization Communications|February 6, 2009
Structure of human protein kinase CK2 alpha 2 with a potent indazole-derivative inhibitorTetsuko Nakaniwa, Takayoshi Kinoshita, Yusuke Sekiguchi, et al.
Journal of Chemical Theory and Computation|February 26, 2016
Importance of Three-Body Interactions in Molecular Dynamics Simulations of Water Demonstrated with the Fragment Molecular Orbital MethodSpencer R Pruitt, Hiroya Nakata, Takeshi Nagata, et al.
Journal of Medicinal Chemistry|May 24, 2011
Structure-activity relationships of carboline and carbazole derivatives as a novel class of ATP-competitive kinesin spindle protein inhibitorsTomoki Takeuchi, Shinya Oishi, Toshiaki Watanabe, et al.
Molecular and Cellular Biochemistry|July 8, 2011
A detailed thermodynamic profile of cyclopentyl and isopropyl derivatives binding to CK2 kinaseTakayoshi Kinoshita, Yusuke Sekiguchi, Harumi Fukada, et al.
Pageof 8