Kaori Fukuzawa

2017

Fragment molecular orbital (FMO) calculations on DNA by a scaled third-order Møller-Plesset perturbation (MP2.5) scheme

Yamada, H., Mochizuki, Y., Fukuzawa, K., Okiyama, Y. & Komeiji, Y., 2017 2月 1, In: Computational and Theoretical Chemistry. 1101, p. 46-54 9 p.

研究成果: Article › 査読

12 被引用数 (Scopus)

Solubility improvement of epalrestat by layered structure formation: Via cocrystallization

Putra, O. D., Umeda, D., Nugraha, Y. P., Furuishi, T., Nagase, H., Fukuzawa, K., Uekusa, H. & Yonemochi, E., 2017, In: CrystEngComm. 19, 19, p. 2614-2622 9 p.

研究成果: Article › 査読

47 被引用数 (Scopus)

Theoretical Analysis of Activity Cliffs among Benzofuranone-Class Pim1 Inhibitors Using the Fragment Molecular Orbital Method with Molecular Mechanics Poisson-Boltzmann Surface Area (FMO+MM-PBSA) Approach

Watanabe, C., Watanabe, H., Fukuzawa, K., Parker, L. J., Okiyama, Y., Yuki, H., Yokoyama, S., Nakano, H., Tanaka, S. & Honma, T., 2017 12月 26, In: Journal of chemical information and modeling. 57, 12, p. 2996-3010 15 p.

研究成果: Article › 査読

21 被引用数 (Scopus)

2016

Hydration of ligands of influenza virus neuraminidase studied by the fragment molecular orbital method

Tokuda, K., Watanabe, C., Okiyama, Y., Mochizuki, Y., Fukuzawa, K. & Komeiji, Y., 2016 9月 1, In: Journal of Molecular Graphics and Modelling. 69, p. 144-153 10 p.

研究成果: Article › 査読

10 被引用数 (Scopus)

2015

Explicit solvation modulates intra- and inter-molecular interactions within DNA: Electronic aspects revealed by the ab initio fragment molecular orbital (FMO) method

Fukuzawa, K., Kurisaki, I., Watanabe, C., Okiyama, Y., Mochizuki, Y., Tanaka, S. & Komeiji, Y., 2015 2月 5, In: Computational and Theoretical Chemistry. 1054, p. 29-37 9 p.

研究成果: Article › 査読

Open Access

15 被引用数 (Scopus)

Modeling of hydroxyapatite-peptide interaction based on fragment molecular orbital method

Kato, K., Fukuzawa, K. & Mochizuki, Y., 2015 6月 1, In: Chemical Physics Letters. 629, p. 58-64 7 p., 32911.

研究成果: Article › 査読

14 被引用数 (Scopus)

Novel type of virtual ligand screening on the basis of quantum-chemical calculations for protein-ligand complexes and extended clustering techniques

Kurauchi, R., Watanabe, C., Fukuzawa, K. & Tanaka, S., 2015 6月 1, In: Computational and Theoretical Chemistry. 1061, p. 12-22 11 p.

研究成果: Article › 査読

16 被引用数 (Scopus)

2014

Accuracy of the fragment molecular orbital (FMO) calculations for DNA: Total energy, molecular orbital, and inter-fragment interaction energy

Fukuzawa, K., Watanabe, C., Kurisaki, I., Taguchi, N., Mochizuki, Y., Nakano, T., Tanaka, S. & Komeiji, Y., 2014 4月 15, In: Computational and Theoretical Chemistry. 1034, p. 7-16 10 p.

研究成果: Article › 査読

Open Access

14 被引用数 (Scopus)

Charge clamps of lysines and hydrogen bonds play key roles in the mechanism to fix helix 12 in the agonist and antagonist positions of estrogen receptor α: Intramolecular interactions studied by the ab initio fragment molecular orbital method

Watanabe, C., Fukuzawa, K., Tanaka, S. & Aida-Hyugaji, S., 2014 5月 15, In: Journal of Physical Chemistry B. 118, 19, p. 4993-5008 16 p.

研究成果: Article › 査読

17 被引用数 (Scopus)

Interaction energy analysis on specific binding of influenza virus hemagglutinin to avian and human sialosaccharide receptors: Importance of mutation-induced structural change

Anzaki, S., Watanabe, C., Fukuzawa, K., Mochizuki, Y. & Tanaka, S., 2014 9月, In: Journal of Molecular Graphics and Modelling. 53, p. 48-58 11 p.

研究成果: Article › 査読

15 被引用数 (Scopus)

2013

Modeling of peptide-silica interaction based on four-body corrected fragment molecular orbital (FMO4) calculations

Okiyama, Y., Tsukamoto, T., Watanabe, C., Fukuzawa, K., Tanaka, S. & Mochizuki, Y., 2013 4月 12, In: Chemical Physics Letters. 566, p. 25-31 7 p.

研究成果: Article › 査読

26 被引用数 (Scopus)

Three- and four-body corrected fragment molecular orbital calculations with a novel subdividing fragmentation method applicable to structure-based drug design

Watanabe, C., Fukuzawa, K., Okiyama, Y., Tsukamoto, T., Kato, A., Tanaka, S., Mochizuki, Y. & Nakano, T., 2013 4月, In: Journal of Molecular Graphics and Modelling. 41, p. 31-42 12 p.

研究成果: Article › 査読

35 被引用数 (Scopus)

2012

Development of the four-body corrected fragment molecular orbital (FMO4) method

Nakano, T., Mochizuki, Y., Yamashita, K., Watanabe, C., Fukuzawa, K., Segawa, K., Okiyama, Y., Tsukamoto, T. & Tanaka, S., 2012 1月 27, In: Chemical Physics Letters. 523, p. 128-133 6 p.

研究成果: Article › 査読

42 被引用数 (Scopus)

Partial geometry optimization with FMO-MP2 gradient: Application to TrpCage

Tsukamoto, T., Mochizuki, Y., Watanabe, N., Fukuzawa, K. & Nakano, T., 2012 5月 11, In: Chemical Physics Letters. 535, p. 157-162 6 p.

研究成果: Article › 査読

15 被引用数 (Scopus)

2011

Antigen-antibody interactions of influenza virus hemagglutinin revealed by the fragment molecular orbital calculation

Yoshioka, A., Takematsu, K., Kurisaki, I., Fukuzawa, K., Mochizuki, Y., Nakano, T., Nobusawa, E., Nakajima, K. & Tanaka, S., 2011 12月, In: Theoretical Chemistry Accounts. 130, 4-6, p. 1197-1202 6 p.

研究成果: Article › 査読

12 被引用数 (Scopus)

Counterpoise-corrected interaction energy analysis based on the fragment molecular orbital scheme

Okiyama, Y., Fukuzawa, K., Yamada, H., Mochizuki, Y., Nakano, T. & Tanaka, S., 2011 6月 3, In: Chemical Physics Letters. 509, 1-3, p. 67-71 5 p.

研究成果: Article › 査読

19 被引用数 (Scopus)

Higher-order correlated calculations based on fragment molecular orbital scheme

Mochizuki, Y., Yamashita, K., Nakano, T., Okiyama, Y., Fukuzawa, K., Taguchi, N. & Tanaka, S., 2011 10月, In: Theoretical Chemistry Accounts. 130, 2-3, p. 515-530 16 p.

研究成果: Article › 査読

67 被引用数 (Scopus)

Prediction of probable mutations in influenza virus hemagglutinin protein based on large-scale ab initio fragment molecular orbital calculations

Yoshioka, A., Fukuzawa, K., Mochizuki, Y., Yamashita, K., Nakano, T., Okiyama, Y., Nobusawa, E., Nakajima, K. & Tanaka, S., 2011 9月, In: Journal of Molecular Graphics and Modelling. 30, p. 110-119 10 p.

研究成果: Article › 査読

24 被引用数 (Scopus)

Sialic acid recognition of the pandemic influenza 2009 H1N1 virus: Binding mechanism between human receptor and influenza hemagglutinin

Fukuzawa, K., Omagari, K., Nakajima, K., Nobusawa, E. & Tanaka, S., 2011 5月, In: Protein and Peptide Letters. 18, 5, p. 530-539 10 p.

研究成果: Article › 査読

14 被引用数 (Scopus)

2010

Fragment molecular orbital (FMO) study on stabilization mechanism of neuro-oncological ventral antigen (NOVA)-RNA complex system

Kurisaki, I., Fukuzawa, K., Nakano, T., Mochizuki, Y., Watanabe, H. & Tanaka, S., 2010 12月 30, In: Journal of Molecular Structure: THEOCHEM. 962, 1-3, p. 45-55 11 p.

研究成果: Article › 査読

16 被引用数 (Scopus)

Large-scale FMO-MP3 calculations on the surface proteins of influenza virus, hemagglutinin (HA) and neuraminidase (NA)

Mochizuki, Y., Yamashita, K., Fukuzawa, K., Takematsu, K., Watanabe, H., Taguchi, N., Okiyama, Y., Tsuboi, M., Nakano, T. & Tanaka, S., 2010 6月 25, In: Chemical Physics Letters. 493, 4-6, p. 346-352 7 p.

研究成果: Article › 査読

36 被引用数 (Scopus)

2009

Accuracy of fragmentation in ab initio calculations of hydrated sodium cation

Fujita, T., Fukuzawa, K., Mochizuki, Y., Nakano, T. & Tanaka, S., 2009 8月 27, In: Chemical Physics Letters. 478, 4-6, p. 295-300 6 p.

研究成果: Article › 査読

33 被引用数 (Scopus)

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

Okiyama, Y., Watanabe, H., Fukuzawa, K., Nakano, T., Mochizuki, Y., Ishikawa, T., Ebina, K. & Tanaka, S., 2009 1月 5, In: Chemical Physics Letters. 467, 4-6, p. 417-423 7 p.

研究成果: Article › 査読

25 被引用数 (Scopus)

Discovery of boron-conjugated 4-anilinoquinazoline as a prolonged inhibitor of EGFR tyrosine kinase

Ban, H. S., Usui, T., Nabeyama, W., Morita, H., Fukuzawa, K. & Nakamura, H., 2009, In: Organic and Biomolecular Chemistry. 7, 21, p. 4415-4427 13 p.

研究成果: Article › 査読

41 被引用数 (Scopus)

Fragment molecular orbital (FMO) and FMO-MO calculations of DNA: Accuracy validation of energy and interfragment interaction energy

Watanabe, T., Inadomi, Y., Umeda, H., Fukuzawa, K., Tanaka, S., Nakano, T. & Nagashima, U., 2009 6月, In: Journal of Computational and Theoretical Nanoscience. 6, 6, p. 1328-1337 10 p.

研究成果: Article › 査読

22 被引用数 (Scopus)

Fragment molecular orbital calculations on red fluorescent Proteins (DsRed and mFruits)

Taguchi, N., Mochizuki, Y., Nakano, T., Amari, S., Fukuzawa, K., Ishikawa, T., Sakurai, M. & Tanaka, S., 2009 1月 29, In: Journal of Physical Chemistry B. 113, 4, p. 1153-1161 9 p.

研究成果: Article › 査読

37 被引用数 (Scopus)

Possibility of mutation prediction of influenza hemagglutinin by combination of hemadsorption experiment and quantum chemical calculation for antibody binding

Takematsu, K., Fukuzawa, K., Omagari, K., Nakajima, S., Nakajima, K., Mochizuki, Y., Nakano, T., Watanabe, H. & Tanaka, S., 2009 4月 16, In: Journal of Physical Chemistry B. 113, 15, p. 4991-4994 4 p.

研究成果: Article › 査読

44 被引用数 (Scopus)

2008

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, M., Fukuzawa, K., Mochizuki, Y., Nakano, T. & Tanaka, S., 2008 3月 13, In: Journal of Physical Chemistry A. 112, 10, p. 1986-1998 13 p.

研究成果: Article › 査読

36 被引用数 (Scopus)

Ab initio fragment molecular orbital study of molecular interactions in liganded retinoid X receptor: Specification of residues associated with ligand inducible information transmission

Ito, M., Fukuzawa, K., Ishikawa, T., Mochizuki, Y., Nakano, T. & Tanaka, S., 2008 9月 25, In: Journal of Physical Chemistry B. 112, 38, p. 12081-12094 14 p.

研究成果: Article › 査読

43 被引用数 (Scopus)

Large scale FMO-MP2 calculations on a massively parallel-vector computer

Mochizuki, Y., Yamashita, K., Murase, T., Nakano, T., Fukuzawa, K., Takematsu, K., Watanabe, H. & Tanaka, S., 2008 5月 27, In: Chemical Physics Letters. 457, 4-6, p. 396-403 8 p.

研究成果: Article › 査読

98 被引用数 (Scopus)

Receptor-specific scoring functions derived from quantum chemical models improve affinity estimates for in-silico drug discovery

Fischer, B., Fukuzawa, K. & Wenzel, W., 2008 3月, In: Proteins: Structure, Function and Genetics. 70, 4, p. 1264-1273 10 p.

研究成果: Article › 査読

33 被引用数 (Scopus)

Theoretical analysis of binding specificity of influenza viral hemagglutinin to avian and human receptors based on the fragment molecular orbital method

Iwata, T., Fukuzawa, K., Nakajima, K., Aida-Hyugaji, S., Mochizuki, Y., Watanabe, H. & Tanaka, S., 2008 6月, In: Computational Biology and Chemistry. 32, 3, p. 198-211 14 p.

研究成果: Article › 査読

48 被引用数 (Scopus)

Water-mediated interactions in the CRP-cAMP-DNA complex: Does water mediate sequence-specific binding at the DNA primary-kink site?

VanSchouwen, B. M. B., Gordon, H. L., Rothstein, S. M., Komeiji, Y., Fukuzawa, K. & Tanaka, S., 2008 6月, In: Computational Biology and Chemistry. 32, 3, p. 149-158 10 p.

研究成果: Article › 査読

3 被引用数 (Scopus)

2007

Ab initio fragment molecular orbital study of molecular interactions between liganded retinoid X Receptor and its coactivator: Roles of helix 12 in the coactivator binding mechanism

Ito, M., Fukuzawa, K., Mochizuki, Y., Nakano, T. & Tanaka, S., 2007 4月 5, In: Journal of Physical Chemistry B. 111, 13, p. 3525-3533 9 p.

研究成果: Article › 査読

29 被引用数 (Scopus)

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

Okiyama, Y., Watanabe, H., Fukuzawa, K., Nakano, T., Mochizuki, Y., Ishikawa, T., Tanaka, S. & Ebina, K., 2007 12月 5, In: Chemical Physics Letters. 449, 4-6, p. 329-335 7 p.

研究成果: Article › 査読

23 被引用数 (Scopus)

Comparison of epitope structures of H3HAs through protein modeling of influenza A virus hemagglutinin: Mechanism for selection of antigenic variants in the presence of a monoclonal antibody

Nakajima, S., Nakajima, K., Nobusawa, E., Zhao, J., Tanaka, S. & Fukuzawa, K., 2007, In: MICROBIOLOGY and IMMUNOLOGY. 51, 12, p. 1179-1187 9 p.

研究成果: Article › 査読

12 被引用数 (Scopus)

DNA and estrogen receptor interaction revealed by fragment molecular orbital calculations

Watanabe, T., Inadomi, Y., Fukuzawa, K., Nakano, T., Tanaka, S., Nilsson, L. & Nagashima, U., 2007 8月 16, In: Journal of Physical Chemistry B. 111, 32, p. 9621-9627 7 p.

研究成果: Article › 査読

43 被引用数 (Scopus)

Visualization analysis of inter-fragment interaction energies of CRP-cAMP-DNA complex based on the fragment molecular orbital method

Kurisaki, I., Fukuzawa, K., Komeiji, Y., Mochizuki, Y., Nakano, T., Imada, J., Chmielewski, A., Rothstein, S. M., Watanabe, H. & Tanaka, S., 2007 10月, In: Biophysical Chemistry. 130, 1-2, p. 1-9 9 p.

研究成果: Article › 査読

39 被引用数 (Scopus)

2006

Fragment molecular orbital calculations on large scale systems containing heavy metal atom

Ishikawa, T., Mochizuki, Y., Nakano, T., Amari, S., Mori, H., Honda, H., Fujita, T., Tokiwa, H., Tanaka, S., Komeiji, Y., Fukuzawa, K., Tanaka, K. & Miyoshi, E., 2006 8月 18, In: Chemical Physics Letters. 427, 1-3, p. 159-165 7 p.

研究成果: Article › 査読

43 被引用数 (Scopus)

Intra- and intermolecular interactions between cyclic-AMP receptor protein and DNA: Ab initio fragment molecular orbital study

Fukuzawa, K., Komeiji, Y., Mochizuki, Y., Kato, A., Nakano, T. & Tanaka, S., 2006 6月 1, In: Journal of Computational Chemistry. 27, 8, p. 948-960 13 p.

研究成果: Article › 査読

97 被引用数 (Scopus)

Molecular interactions between estrogen receptor and its ligand studied by the ab initio fragment molecular orbital method

Fukuzawa, K., Mochizuki, Y., Tanaka, S., Kitaura, K. & Nakano, T., 2006 8月 17, In: Journal of Physical Chemistry B. 110, 32, p. 16102-16110 9 p.

研究成果: Article › 査読

102 被引用数 (Scopus)

VISCANA: Visualized cluster analysis of protein - Ligand interaction based on the ab initio fragment molecular orbital method for virtual ligand screening

Amari, S., Aizawa, M., Zhang, J., Fukuzawa, K., Mochizuki, Y., Iwasawa, Y., Nakata, K., Chuman, H. & Nakano, T., 2006, In: Journal of chemical information and modeling. 46, 1, p. 221-230 10 p.

研究成果: Article › 査読

109 被引用数 (Scopus)

2005

Ab initio quantum mechanical study of the binding energies of human estrogen receptor α with its ligands: An application of fragment molecular orbital method

Fukuzawa, K., Kitaura, K., Uebayasi, M., Nakata, K., Kaminuma, T. & Nakano, T., 2005 1月 15, In: Journal of Computational Chemistry. 26, 1, p. 1-10 10 p.

研究成果: Article › 査読

110 被引用数 (Scopus)

A configuration analysis for fragment interaction

Mochizuki, Y., Fukuzawa, K., Kato, A., Tanaka, S., Kitaura, K. & Nakano, T., 2005 7月 20, In: Chemical Physics Letters. 410, 4-6, p. 247-253 7 p.

研究成果: Article › 査読

75 被引用数 (Scopus)

Numerical methodology of sodium-water reaction with multiphase flow analysis

Takata, T., Yamaguchi, A., Fukuzawa, K. & Matsubara, K., 2005 6月, In: Nuclear Science and Engineering. 150, 2, p. 221-236 16 p.

研究成果: Article › 査読

30 被引用数 (Scopus)

2004

Ab initio potential energy surfaces of the ion-molecule reaction: C ₂H ₂+O ⁺

Fukuzawa, K., Matsushita, T. & Morokuma, K., 2004 8月 15, In: Journal of Chemical Physics. 121, 7, p. 3117-3129 13 p.

研究成果: Article › 査読

4 被引用数 (Scopus)

2003

Fragment molecular orbital method: Application to molecular dynamics simulation, 'ab initio FMO-MD'

Komeiji, Y., Nakano, T., Fukuzawa, K., Ueno, Y., Inadomi, Y., Nemoto, T., Uebayasi, M., Fedorov, D. G. & Kitaura, K., 2003 4月 29, In: Chemical Physics Letters. 372, 3-4, p. 342-347 6 p.

研究成果: Article › 査読

98 被引用数 (Scopus)

Fragment molecular orbital study of the binding energy of ligands to the estrogen receptor

Fukuzawa, K., Kitaura, K., Nakata, K., Kaminuma, T. & Nakano, T., 2003 1月 1, In: Pure and Applied Chemistry. 75, 11-12, p. 2405-2410 6 p.

研究成果: Article › 査読

23 被引用数 (Scopus)

2002

Fragment molecular orbital method: Use of approximate electrostatic potential

Nakano, T., Kaminuma, T., Sato, T., Fukuzawa, K., Akiyama, Y., Uebayasi, M. & Kitaura, K., 2002 1月 17, In: Chemical Physics Letters. 351, 5-6, p. 475-480 6 p.

研究成果: Article › 査読

356 被引用数 (Scopus)

2001

An ab initio and experimental study of vibrational effects in low energy O ⁺+C ₂H ₂ charge-transfer collisions

Fukuzawa, K., Matsushita, T., Morokuma, K., Levandier, D. J., Chiu, Y. H., Dressler, R. A., Murad, E., Midey, A., Williams, S. & Viggiano, A. A., 2001 8月 15, In: Journal of Chemical Physics. 115, 7, p. 3184-3194 11 p.

研究成果: Article › 査読

7 被引用数 (Scopus)

福澤 薫

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福澤薫