Cm3+/Eu3+ induced structural, mechanistic and functional implications for calmodulin
Drobot, Björn, Schmidt, Moritz, Mochizuki, Yuji, Abe, Takaya, Okuwaki, Koji, Brulfert, Florian, Falke, Sven, Samsonov, Sergey A, Komeiji, Yuto, Betzel, Christian, Stumpf, Thorsten, Raff, Johannes, Tsushima, Satoru
Published in Physical chemistry chemical physics : PCCP (01.01.2019)
Published in Physical chemistry chemical physics : PCCP (01.01.2019)
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Journal Article
Ab Initio Fragment Molecular Orbital-Based Molecular Dynamics (FMO-MD) Simulations of (NH3)32 Cluster: Effects of Electron Correlation
Ninomiya, Moeko, Doi, Hideo, Matsumoto, Yoshiteru, Mochizuki, Yuji, Komeiji, Yuto
Published in Bulletin of the Chemical Society of Japan (2020)
Published in Bulletin of the Chemical Society of Japan (2020)
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Journal Article
Interaction analyses of SARS-CoV-2 spike protein based on fragment molecular orbital calculations
Akisawa, Kazuki, Hatada, Ryo, Okuwaki, Koji, Mochizuki, Yuji, Fukuzawa, Kaori, Komeiji, Yuto, Tanaka, Shigenori
Published in RSC Advances (14.01.2021)
Published in RSC Advances (14.01.2021)
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Collective residue interactions in trimer complexes of SARS-CoV-2 spike proteins analyzed by fragment molecular orbital method
Okuwaki, Koji, Akisawa, Kazuki, Hatada, Ryo, Mochizuki, Yuji, Fukuzawa, Kaori, Komeiji, Yuto, Tanaka, Shigenori
Published in Applied physics express (01.01.2022)
Published in Applied physics express (01.01.2022)
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Fragment Molecular Orbital method-based Molecular Dynamics (FMO-MD) as a simulator for chemical reactions in explicit solvation
Komeiji, Yuto, Ishikawa, Takeshi, Mochizuki, Yuji, Yamataka, Hiroshi, Nakano, Tatsuya
Published in Journal of computational chemistry (15.01.2009)
Published in Journal of computational chemistry (15.01.2009)
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Journal Article
Explicit solvation modulates intra- and inter-molecular interactions within DNA: Electronic aspects revealed by the ab initio fragment molecular orbital (FMO) method
Fukuzawa, Kaori, Kurisaki, Ikuo, Watanabe, Chiduru, Okiyama, Yoshio, Mochizuki, Yuji, Tanaka, Shigenori, Komeiji, Yuto
Published in Computational and theoretical chemistry (15.02.2015)
Published in Computational and theoretical chemistry (15.02.2015)
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Journal Article
Differences in hydration between cis- and trans-platin: Quantum insights by ab initio fragment molecular orbital-based molecular dynamics (FMO-MD)
Mori, Hirotoshi, Hirayama, Natsumi, Komeiji, Yuto, Mochizuki, Yuji
Published in Computational and theoretical chemistry (15.04.2012)
Published in Computational and theoretical chemistry (15.04.2012)
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Journal Article
Intra- and intermolecular interactions between cyclic-AMP receptor protein and DNA: Ab initio fragment molecular orbital study
Fukuzawa, Kaori, Komeiji, Yuto, Mochizuki, Yuji, Kato, Akifumi, Nakano, Tatsuya, Tanaka, Shigenori
Published in Journal of computational chemistry (01.06.2006)
Published in Journal of computational chemistry (01.06.2006)
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Journal Article
Does Amination of Formaldehyde Proceed Through a Zwitterionic Intermediate in Water? Fragment Molecular Orbital Molecular Dynamics Simulations by Using Constraint Dynamics
Sato, Makoto, Yamataka, Hiroshi, Komeiji, Yuto, Mochizuki, Yuji, Nakano, Tatsuya
Published in Chemistry : a European journal (11.06.2010)
Published in Chemistry : a European journal (11.06.2010)
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Accuracy of the fragment molecular orbital (FMO) calculations for DNA: Total energy, molecular orbital, and inter-fragment interaction energy
Fukuzawa, Kaori, Watanabe, Chiduru, Kurisaki, Ikuo, Taguchi, Naoki, Mochizuki, Yuji, Nakano, Tatsuya, Tanaka, Shigenori, Komeiji, Yuto
Published in Computational and theoretical chemistry (15.04.2014)
Published in Computational and theoretical chemistry (15.04.2014)
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Journal Article
Fragment molecular orbital method: application to molecular dynamics simulation, ‘ab initio FMO-MD’
Komeiji, Yuto, Nakano, Tatsuya, Fukuzawa, Kaori, Ueno, Yutaka, Inadomi, Yuichi, Nemoto, Tadashi, Uebayasi, Masami, Fedorov, Dmitri G., Kitaura, Kazuo
Published in Chemical physics letters (29.04.2003)
Published in Chemical physics letters (29.04.2003)
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Journal Article
Visualization analysis of inter-fragment interaction energies of CRP–cAMP–DNA complex based on the fragment molecular orbital method
Kurisaki, Ikuo, Fukuzawa, Kaori, Komeiji, Yuto, Mochizuki, Yuji, Nakano, Tatsuya, Imada, Janine, Chmielewski, Aneta, Rothstein, Stuart M., Watanabe, Hirofumi, Tanaka, Shigenori
Published in Biophysical chemistry (01.10.2007)
Published in Biophysical chemistry (01.10.2007)
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