Modeling of peptide–silica interaction based on four-body corrected fragment molecular orbital (FMO4) calculations
Okiyama, Yoshio, Tsukamoto, Takayuki, Watanabe, Chiduru, Fukuzawa, Kaori, Tanaka, Shigenori, Mochizuki, Yuji
Published in Chemical physics letters (12.04.2013)
Published in Chemical physics letters (12.04.2013)
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Development of the four-body corrected fragment molecular orbital (FMO4) method
Nakano, Tatsuya, Mochizuki, Yuji, Yamashita, Katsumi, Watanabe, Chiduru, Fukuzawa, Kaori, Segawa, Katsunori, Okiyama, Yoshio, Tsukamoto, Takayuki, Tanaka, Shigenori
Published in Chemical physics letters (27.01.2012)
Published in Chemical physics letters (27.01.2012)
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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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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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Orai-2 is localized on secretory granules and regulates antigen-evoked Ca2+ mobilization and exocytosis in mast cells
Ikeya, Miho, Yamanoue, Kiyoshi, Mochizuki, Yuji, Konishi, Hirofumi, Tadokoro, Satoshi, Tanaka, Masahiko, Suzuki, Ryo, Hirashima, Naohide
Published in Biochemical and biophysical research communications (15.08.2014)
Published in Biochemical and biophysical research communications (15.08.2014)
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Accuracy of fragmentation in ab initio calculations of hydrated sodium cation
Fujita, Takatoshi, Fukuzawa, Kaori, Mochizuki, Yuji, Nakano, Tatsuya, Tanaka, Shigenori
Published in Chemical physics letters (27.08.2009)
Published in Chemical physics letters (27.08.2009)
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Interaction energy analysis on specific binding of influenza virus hemagglutinin to avian and human sialosaccharide receptors: Importance of mutation-induced structural change
Anzaki, Satoshi, Watanabe, Chiduru, Fukuzawa, Kaori, Mochizuki, Yuji, Tanaka, Shigenori
Published in Journal of molecular graphics & modelling (01.09.2014)
Published in Journal of molecular graphics & modelling (01.09.2014)
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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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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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Large-scale FMO-MP3 calculations on the surface proteins of influenza virus, hemagglutinin (HA) and neuraminidase (NA)
Mochizuki, Yuji, Yamashita, Katsumi, Fukuzawa, Kaori, Takematsu, Kazutomo, Watanabe, Hirofumi, Taguchi, Naoki, Okiyama, Yoshio, Tsuboi, Misako, Nakano, Tatsuya, Tanaka, Shigenori
Published in Chemical physics letters (25.06.2010)
Published in Chemical physics letters (25.06.2010)
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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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Possibility of Mutation Prediction of Influenza Hemagglutinin by Combination of Hemadsorption Experiment and Quantum Chemical Calculation for Antibody Binding
Takematsu, Kazutomo, Fukuzawa, Kaori, Omagari, Katsumi, Nakajima, Setsuko, Nakajima, Katsuhisa, Mochizuki, Yuji, Nakano, Tatsuya, Watanabe, Hirofumi, Tanaka, Shigenori
Published in The journal of physical chemistry. B (16.04.2009)
Published in The journal of physical chemistry. B (16.04.2009)
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Improved description of the orbital relaxation effect by practical use of the self-energy
Saitow, Masaaki, Ida, Tomonori, Mochizuki, Yuji
Published in International journal of quantum chemistry (05.05.2014)
Published in International journal of quantum chemistry (05.05.2014)
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Hydration effects on enzyme-substrate complex of nylon oligomer hydrolase: inter-fragment interaction energy study by the fragment molecular orbital method
Ando, Hiroyuki, Shigeta, Yasuteru, Baba, Takeshi, Watanabe, Chiduru, Okiyama, Yoshio, Mochizuki, Yuji, Nakano, Masayoshi
Published in Molecular physics (16.02.2015)
Published in Molecular physics (16.02.2015)
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VISCANA: Visualized Cluster Analysis of Protein−Ligand Interaction Based on the ab Initio Fragment Molecular Orbital Method for Virtual Ligand Screening
Amari, Shinji, Aizawa, Masahiro, Zhang, Junwei, Fukuzawa, Kaori, Mochizuki, Yuji, Iwasawa, Yoshio, Nakata, Kotoko, Chuman, Hiroshi, Nakano, Tatsuya
Published in Journal of chemical information and modeling (01.01.2006)
Published in Journal of chemical information and modeling (01.01.2006)
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Ab Initio Fragment Molecular Orbital Study of Molecular Interactions between Liganded Retinoid X Receptor and Its Coactivator; Part II: Influence of Mutations in Transcriptional Activation Function 2 Activating Domain Core on the Molecular Interactions
Ito, Mika, Fukuzawa, Kaori, Mochizuki, Yuji, Nakano, Tatsuya, Tanaka, Shigenori
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (13.03.2008)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (13.03.2008)
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Fragment interaction analysis based on local MP2
Ishikawa, Takeshi, Mochizuki, Yuji, Amari, Shinji, Nakano, Tatsuya, Tokiwa, Hiroaki, Tanaka, Shigenori, Tanaka, Kiyoshi
Published in Theoretical chemistry accounts (01.12.2007)
Published in Theoretical chemistry accounts (01.12.2007)
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