FUKUZAWA Kaori

Name	FUKUZAWA Kaori
Affiliation	Nihon University
Section	School of Dentistry at Matsudo
Job title	Assistant Professor

Research Interests

computational structural biology , quantum chemistry , Fragment molecular orbital method , ABINIT-MP , BioStation

Research Areas

Computational science / Computational science /
Biomolecular science / Biomolecular chemistry /
Applied chemistry / Bio-related chemistry /
Biological Science / Structural biochemistry /
Basic chemistry / Basic chemistry /

Academic & Professional Experience

Apr 2000

Jun 2014

Manager, Science Solutions Division, Mizuho Information and Research Institute, Inc.

Apr 2010

Mar 2011

visiting lecturer, Department of Chemistry, faculty of science, Rikkyo University

Nov 2011

Mar 2012

visiting lecturer, Interdisciplinary Graduate School of Science and Engineering, Tokyo Institute of Technology

Apr 2012

Mar 2013

visiting lecturer, Department of Chemistry, faculty of science, Rikkyo University

Apr 2013

Mar 2014

visiting lecturer, Department of Computer Science and Engineering, Toyohashi University of Technology

Apr 2014

Mar 2018

visiting associate professor, Center for Collaborative Research and Technology Development, Kobe University

Jul 2014

Sep 2016

Assistant Professor, School of Dentistry at Matsudo, Nihon University

Education

Apr 1991

Mar 1995

Department of Chemistry, Faculty of Science, Rikkyo University

Apr 1995

Mar 1997

Department of Chemistry, Faculty of Science, Rikkyo University

Apr 1997

Mar 2000

Department of Chemistry, Faculty of Science, Rikkyo University

Published Papers

Effect of sulfobutyl ether-beta-cyclodextrin and propylene glycol alginate on the solubility of clozapine

Furuishi Takayuki, Sekino Kohei, Gunji Mihoko, Fukuzawa Kaori, Nagase Hiromasa, Endo Tomohiro, Ueda Haruhisa, Yonemochi Etsuo

PHARMACEUTICAL DEVELOPMENT AND TECHNOLOGY 24(4) 479-486 Apr 2019 [Refereed]

The Translation Inhibitor Rocaglamide Targets a Bimolecular Cavity between eIF4A and Polypurine RNA

Lwasaki Shintaro, Iwasaki Wakana, Takahashi Mari, Sakamoto Ayako, Watanabe Chiduru, Shichino Yuichi, Floor Stephen N., Fujiwara Koichi, Mito Mari, Dodo Kosuke, Sodeoka Mikiko, Imataka Hiroaki, Honma Teruki, Fukuzawa Kaori, Ito Takuhiro, Ingolia Nicholas T.

MOLECULAR CELL 73(4) 738-+ Feb 2019 [Refereed]

Destabilization of DNA through interstrand crosslinking by UO22+

Rossberg Andre, Abe Takaya, Okuwaki Koji, Barkleit Astrid, Fukuzawa Kaori, Nakano Tatsuya, Mochizuki Yuji, Tsushima Satoru

CHEMICAL COMMUNICATIONS 55(14) 2015-2018 Feb 2019 [Refereed]

Fragment Molecular Orbital Calculations with Implicit Solvent Based on the Poisson-Boltzmann Equation: II. Protein and Its Ligand-Binding System Studies

Okiyama Yoshio, Watanable Chiduru, Fukuzawa Kaori, Mochizuki Yuji, Nakano Tatsuya, Tanaka Shigenori

JOURNAL OF PHYSICAL CHEMISTRY B 123(5) 957-973 Feb 2019 [Refereed]

Development of an Analysis Toolkit, AnalysisFMO, to Visualize Interaction Energies Generated by Fragment Molecular Orbital Calculations

Tokiwa Takaki, Nakano Shogo, Yamamoto Yuta, Ishikawa Takeshi, Ito Sohei, Sladek Vladimir, Fukuzawa Kaori, Mochizuki Yuji, Tokiwa Hiroaki, Misaizu Fuminori, Shigeta Yasuteru

JOURNAL OF CHEMICAL INFORMATION AND MODELING 59(1) 25-30 Jan 2019 [Refereed]

Development of an automated fragment molecular orbital (FMO) calculation protocol toward construction of quantum mechanical calculation database for large biomolecules

Watanabe Chiduru, Watanabe Hirofumi, Okiyama Yoshio, Takaya Daisuke, Fukuzawa Kaori, Tanaka Shigenori, Honma Teruki

CHEM-BIO INFORMATICS JOURNAL 19 5-18 2019 [Refereed]

Interaction between a Single-Stranded DNA and a Binding Protein Viewed by the Fragment Molecular Orbital Method

Komeiji Yuto, Okiyama Yoshio, Mochizuki Yuji, Fukuzawa Kaori

BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN 91(11) 1596-1605 Nov 2018 [Refereed]

Application of singular value decomposition to the inter-fragment interaction energy analysis for ligand screening

Maruyama Keiya, Sheng Yinglei, Watanabe Hirofumi, Fukuzawa Kaori, Tanaka Shigenori

COMPUTATIONAL AND THEORETICAL CHEMISTRY 1132 23-34 May 2018 [Refereed]

Fragment Molecular Orbital Calculations with Implicit Solvent Based on the Poisson-Boltzmann Equation: Implementation and DNA Study

Okiyama Yoshio, Nakano Tatsuya, Watanabe Chiduru, Fukuzawa Kaori, Mochizuki Yuji, Tanaka Shigenori

JOURNAL OF PHYSICAL CHEMISTRY B 122(16) 4457-4471 Apr 2018 [Refereed]

Formation Mechanism of Lipid Membrane and Vesicle Using Small Angle X-ray Scattering and Dissipative Particle Dynamics (DPD) Method

Shinsho Eiji, Okuwaki Koji, Doi Hideo, Mochizuki Yuji, Furuishi Takayuki, Fukuzawa Kaori, Yonemochi Etsuo

JOURNAL OF COMPUTER CHEMISTRY-JAPAN 17(4) 172-179 2018 [Refereed]

Towards good correlation between fragment molecular orbital interaction energies and experimental IC50 for ligand binding: A case study of p38 MAP kinase

Sheng Yinglei, Watanabe Hirofumi, Maruyama Keiya, Watanabe Chiduru, Okiyama Yoshio, Honma Teruki, Fukuzawa Kaori, Tanaka Shigenori

COMPUTATIONAL AND STRUCTURAL BIOTECHNOLOGY JOURNAL 16 421-434 2018 [Refereed]

Analysis of ligand binding specificity of estrogen receptor by the fragment molecular orbital method

Seki Yuya, Kato Tsukasa, Furuishi Takayuki, Fukuzawa Kaori, Yone Etsuo

JOURNAL OF COMPUTER CHEMISTRY-JAPAN 17(3) 160-162 2018 [Refereed]

Accuracy of Dimer-ES Approximation on Fragment Molecular Orbital (FMO) Method

Nakano Tatsuya, Fukuzawa Kaori, Okiyama Yoshio, Watanabe Chiduru, Komeiji Yuto, Mochizuki Yuji

CHEM-BIO INFORMATICS JOURNAL 18 119-122 2018 [Refereed]

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

Watanabe Chiduru, Watanabe Hirofumi, Fukuzawa Kaori, Parker Lorien J., Okiyama Yoshio, Yuki Hitomi, Yokoyama Shigeyuki, Nakano Hirofumi, Tanaka Shigenori, Honma Teruki

JOURNAL OF CHEMICAL INFORMATION AND MODELING 57(12) 2996-3010 Dec 2017 [Refereed]

A new solvate of epalerstat, a drug for diabetic neuropathy

Putra Okky Dwichandra, Umeda Daiki, Fukuzawa Kaori, Gunji Mihoko, Yonemochi Etsuo

ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS 73 1264-+ Aug 2017 [Refereed]

Epalrestat tetrahydrofuran monosolvate: crystal structure and phase transition

Umeda Daiki, Putra Okky Dwichandra, Gunji Mihoko, Fukuzawa Kaori, Yonemochi Etsuo

ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS 73 941-+ Jul 2017 [Refereed]

Solubility improvement of epalrestat by layered structure formation via cocrystallization

Putra Okky Dwichandra, Umeda Daiki, Nugraha Yuda Prasetya, Furuishi Takayuki, Nagase Hiromasa, Fukuzawa Kaori, Uekusa Hidehiro, Yonemochi Etsuo

CRYSTENGCOMM 19(19) 2614-2622 May 2017 [Refereed]

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

Yamada Haruka, Mochizuki Yuji, Fukuzawa Kaori, Okiyama Yoshio, Komeiji Yuto

COMPUTATIONAL AND THEORETICAL CHEMISTRY 1101 46-54 Feb 2017 [Refereed]

Explicit solvation of a single-stranded DNA, a binding protein, and their complex: a suitable protocol for fragment molecular orbital calculation

Komeiji Yuto, Okiyama Yoshio, Mochizuki Yuji, Fukuzawa Kaori

CHEM-BIO INFORMATICS JOURNAL 17 72-84 2017 [Refereed]

A Preliminary Study of Correction for Inter Fragment Interaction Energy (IFIE) between Fragments Sharing Bond Detached Atom (BDA)

Nakano Tatsuya, Mochidzuki Yuji, Fukuzawa Kaori, Okiyama Yoshio, Watanabe Chiduru

JOURNAL OF COMPUTER AIDED CHEMISTRY 18 143-148 2017 [Refereed]

Hydration of Ligands of Influenza Virus Neuraminidase Studied by the Fragment Molecular Orbital Method

K. Tokuda, C. Watanabe, Y. Okiyama, Y. Mochizuki, K. Fukuzawa and Y. Komeiji

J. Mol. Graph. Model. 69 144-153 Sep 2016 [Refereed]

Effects of Water Molecules and Configurations of Neighboring Amino Acid Residues Surrounding DsRed Chromophore on Its Excitation Energy

Masataka SAKAGUCHI, Yuji MOCHIZUKI, Chiduru WATANABE, Kaori FUKUZAWA

Journal of Computer Chemistry, Japan 14(5) 155-163 Dec 2015 [Refereed]

Modeling of hydroxyapatite–peptide interaction based on fragmentmolecular orbital method

Koichiro Kato, Kaori Fukuzawa, Yuji Mochizuki

Chemical Physics Letters 629 58-64 Jun 2015 [Refereed]

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

R. Kurauchi, C. Watanabe, K. Fukuzawa and S. Tanaka

Comp. Theor. Chem 1061 12-22 Mar 2015 [Refereed]

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

K. Fukuzawa, I. Kurisaki, C. Watanabe, Y. Okiyama, Y. Mochizuki, S. Tanaka, Y. Komeiji

Comp. Theor. Chem 1054 29-37 Feb 2015 [Refereed]

Implementation of Pair Interaction Energy Decomposition Analysis and its Applications to Protein-Ligand Systems

T. Tsukamoto, K. Kato, A. Kato, T. Nakano, Y. Mochizuki, K. Fukuzawa

Journal of Computer Chemistry, Japan 14(1) 1-9 Jan 2015 [Refereed]

フラグメント分子軌道法を用いたspin-component-scaled MP2法に基づくタンパク－リガンド相互作用クラスター解析

Shinji Amari, Yuji Mochizuki, Akifumi Kato, Kaori Fukuzawa, Chiduru Watanabe, Yoshio Okiyama, Tatsuya Nakano

2 17-25 Nov 2014

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

S. Anzaki, C. Watanabe, K. Fukuzawa, Y. Mochizuki, S. Tanaka

J. Mol. Graph. Model. 53 48-58 Sep 2014 [Refereed]

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 a: Intramolecular Interactions Studied by the Ab Initio Fragment Molecular Orbital Method

C. Watanabe, K. Fukuzawa, S. Tanaka, and S. Aida-Hyugaji

J. Phys. Chem. B 118(19) 4993-5008 May 2014 [Refereed]

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

K. Fukuzawa, C. Watanabe, I. Kurisaki, N. Taguchi, Y. Mochizuki, T. Nakano, S. Tanaka and Y. Komeiji

Comp. Theor. Chem. 1034 7-16 Apr 2014 [Refereed]

Tanaka Shigenori, Mochizuki Yuji, Komeiji Yuto, Okiyama Yoshio, Fukuzawa Kaori

PHYSICAL CHEMISTRY CHEMICAL PHYSICS 16(22) 10310-10344 2014 [Refereed]

S. Tanaka, Y. Mochizuki, Y. Komeiji, Y. Okiyama and K. Fukuzawa

Phys. Chem. Chem. Phys 16(22) 10310-10344 2014 [Refereed]

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

Y. Okiyama, T. Tsukamoto, C. Watanabe, K. Fukuzawa, S. Tanaka, Y. Mochizuki

Chem. Phys. Lett. 566 25-31 Apr 2013 [Refereed]

Four-body Corrected Fragment Molecular Orbital Method with New Subdividing Fragmentation Applicable to Fragment-Based Drug Design

C. Watanabe, K. Fukuzawa, Y. Okiyama, T. Tsukamoto, A. Kato, S. Tanaka, Y. Mochizuki, and T. Nakano

J. Mol. Graph. Model. 41 31-42 Apr 2013 [Refereed]

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

T. Tsukamoto, Y. Mochizuki, N. Watanabe, K. Fukuzawa, T. Nakano

Chem. Phys. Lett. 535 157-162 May 2012 [Refereed]

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

T. Nakano, Y. Mochizuki, K. Yamashita, C. Watanabe, K. Fukuzawa, K. Segawa, Y. Okiyama, T. Tsukamoto, S. Tanaka

Chem. Phys. Lett. 523 128-133 Jan 2012 [Refereed]

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

A. Yoshioka, K. Takematsu, I. Kurisaki, K. Fukuzawa, Y. Mochizuki, T. Nakano, E. Nobusawa, K. Nakajima, S. Tanaka

Theoretical Chemistry Accounts 130(4-6) 1197-1202 Dec 2011 [Refereed]

Higher-order correlated calculations based on fragment molecular orbital scheme

Y. Mochizuki, K. Yamashita, T. Nakano, Y. Okiyama, K. Fukuzawa, N. Taguchi, S. Tanaka

Theoretical Chemistry Accounts 130(2-3) 515-530 Oct 2011 [Refereed]

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

A. Yoshioka, K. Fukuzawa, Y. Mochizuki, K. Yamashita, T. Nakano, Y. Okiyama, E. Nobusawa, K. Nakajima, S. Tanaka

Journal of Molecular Graphics and Modelling 30 110-119 Sep 2011 [Refereed]

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

Y. Okiyama, K. Fukuzawa, H. Yamada, Y. Mochizuki, T. Nakano, S. Tanaka

Chem. Phys. Lett. 509(1-3) 67-71 Jun 2011 [Refereed]

Sialic acid recognition of the human pandemic influenza 2009 H1N1 virus: quantum mechanical FMO calculations for the binding mechanism between human receptor and influenza hemagglutinin

K. Fukuzawa, K. Omagari, K. Nakajima, E. Nobusawa, and S. Tanaka

Protein and Peptide Letters 18(5) 530-539 May 2011 [Refereed]

Fragment Molecular Orbital (FMO) Study on Stabilization Mechanism of Neuro-Oncological Ventral Antigen (NOVA)-RNA Complex System

I. Kurisaki, K. Fukuzawa, T. Nakano, Y. Mochizuki, H. Watanabe, S. Tanaka

J. Mol. Struct. : THEOCHEM 962(1-3) 45-55 Dec 2010 [Refereed]

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

Y. Mochizuki, K. Yamashita, K. Fukuzawa, K. Takematsu, H. Watanabe, N. Taguchi, Y. Okiyama, M. Tsuboi, T. Nakano, S. Tanaka

Chem. Phys. Lett. 493(4-6) 346-352 Jun 2010 [Refereed]

Theoretical Analysis of the Molecular Mechanism of Stabilization of Nova-RNA Complex System: Fragment Molecular Orbital Method Based Quantum Chemical Calculation For the Effect of the Complex Formation on the Electronic State of Biomacromolecular System

Kurisaki Ikuo, Fukuzawa Kaori, Nakano Tatsuya, Mochizuki Yuji, Watanabe Hirofumi, Tanaka Shigenori

BIOPHYSICAL JOURNAL 98(3) 74A Jan 2010 [Refereed]

Accuracy of fragmentation in ab initio calculations of hydrated sodium cation

T. Fujita, K. Fukuzawa, Y. Mochizuki, T. Nakano, S. Tanaka

Chem. Phys. Lett. 478(4-6) 295-300 Aug 2009 [Refereed]

Fragment Molecular Orbital (FMO) and FMO-MO Calculations of DNA: Accuracy Validation of Energy and Interfragment Interaction Energy

T. Watanabe, Y. Inadomi, H. Umeda, K. Fukuzawa, S. Tanaka, T. Nakano, and U. Nagashima

J. Comput. Theor. Nanosci. 6(6) 1328-1337 Jun 2009 [Refereed]

Possibility of Mutation Prediction of Influenza Hemagglutinin by Combination of Hemadsorption Experiment and Ab Initio Calculation for Antibody Binding

K. Takematsu, K. Fukuzawa, K. Omagari, S. Nakajima, K. Nakajima, Y. Mochizuki, T. Nakano, H. Watanabe, S. Tanaka

J. Phys. Chem. B 113(15) 4991-4994 Apr 2009 [Refereed]

Fragment Molecular Orbital Calculations on Red Fluorescent Proteins (DsRed and mFruits)

N. Taguchi, Y. Mochizuki, T. Nakano, S. Amari, K. Fukuzawa, T. Ishikawa, M. Sakurai, and S. Tanaka

J. Phys. Chem B 113(4) 1153-1161 Jan 2009 [Refereed]

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

Y. Okiyama, H. Watanabe, K. Fukuzawa, T. Nakano, Y. Mochizuki, T. Ishikawa, K. Ebina, S. Tanaka

Chem. Phys. Lett. 467(4-6) 417-423 Jan 2009 [Refereed]

Discovery of Boron-conjugated 4-Anilino-quinazoline as a Prolonged Inhibitor of EGFR Tyrosine Kinase

H. S. Ban, T. Usui, W. Nabeyama, H. Morita, K. Fukuzawa, and H. Nakamura

Org. & Biomol. Chem. 7(21) 4415-4427 2009 [Refereed]

Ab Initio Fragment Molecular Orbital Study of Molecular Interactions in Liganded Retinoid X Receptor: Specification of Residues with Roles of Ligand Inducible Information Transmission

M. Ito, K. Fukuzawa, T. Ishikawa, Y. Mochizuki, T. Nakano, and S. Tanaka

J. Phys. Chem B 112(38) 12081-12094 Sep 2008 [Refereed]

COMP 246-Simulation study of RNA-binding protein by fragment molecular orbital (FMO) method

Kurisaki Ikuo, Fukuzawa Kaori, Nakano Tatsuya, Mochizuki Yuji, Rothstein Stuart M., Watanabe Hirofumi, Tanaka Shigenori

ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 236 Aug 2008 [Refereed]

Water-Mediated Interactions in the CRP-cAMP-DNA Complex: Does Water Mediate Sequence-Specific Binding at the DNA Primary-Kink Site?

B. VanSchouwen, H. L. Gordon, S. M. Rothstein, Y. Komeiji, K. Fukuzawa, I. Kurisaki and S. Tanaka

Comp. Biol. Chem. 32(3) 149-158 Jun 2008 [Refereed]

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

T. Iwata, K. Fukuzawa, K. Nakajima, S. Aida-Hyugaji, Y. Mochizuki, H. Watanabe, S. Tanaka,

Comp. Biol. Chem. 32(3) 198-211 Jun 2008 [Refereed]

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

Y. Mochizuki, K. Yamashita, T. Murase, T. Nakanob, K. Fukuzawa, K. Takematsu, H. Watanabe, S. Tanaka

Chem. Phys. Lett. 457(4-6) 396-403 May 2008 [Refereed]

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

M. Ito, K. Fukuzawa, Y. Mochizuki, T. Nakano, and S. Tanaka

J. Phys. Chem A 112(10) 1986-1998 Mar 2008 [Refereed]

Receptor Specific Scoring Functions Derived from Quantum Chemical Models Improve Affinity Estimates for In-Silico Drug Discovery

B. Fischer, K. Fukuzawa and W. Wenzel

Proteins, Structure, Function and Bioinformatics 70(4) 1264-1273 Mar 2008 [Refereed]

Application of the Fragment Molecular Orbital Method for Determination of Atomic Charges on Polypeptides

Y. Okiyama, H. Watanabe, K. Fukuzawa, T. Nakano, Y. Mochizuki, T. Ishikawa, S. Tanaka, K. Ebina

Chem. Phys. Lett. 449(4-6) 329-335 Dec 2007 [Refereed]

Intra- and intermolecular interactions between Cyclic-AMP receptor protein and DNA: Ab initio fragment molecular orbital study (vol 27, pg 948, 2006)

Fukuzawa Kaori, Komeiji Yuto, Mochizuki Yujj, Kato Akifumi, Nakano Tatsuya, Tanaka Shigenori

JOURNAL OF COMPUTATIONAL CHEMISTRY 28(13) 2237-2239 Oct 2007 [Refereed]

Visualization Analysis of Inter-Fragment Interaction Energies of CRP-cAMP-DNA Complex Based on the Fragment Molecular Orbital Method

I. Kurisaki, K. Fukuzawa, Y. Komeiji, Y. Mochizuki, T. Nakano, J. Imada, A. Chmielewski, S. M. Rothstein, H. Watanabe, S. Tanaka

Biophys. Chemist. 130(1-2) 1-9 Oct 2007 [Refereed]

DNA and Estrogen Receptor Interaction Revealed by the Fragment Molecular Orbital Calculation

T. Watanabe, Y. Inadomi, K. Fukuzawa, T. Nakano, S. Tanaka, L. Nilsson, and U. Nagashima

J. Phys. Chem B 111(32) 9621-9627 Aug 2007 [Refereed]

Ab Initio Fragment Molecular Orbital Study of Molecular Interactions between Liganded Retinoid X Receptor and Its Coactivator: Roles of Helix12 in the Coactivator Binding Mechanism

M. Ito, K. Fukuzawa, Y. Mochizuki, T. Nakano, and S. Tanaka

J. Phys. Chem B 111(13) 3525-3533 Apr 2007 [Refereed]

Effects of Point Mutations on the Binding Energies of Estrogen Receptor with Estradiol

K. Maeda, A. Schug, H. Watanabe, K. Fukuzawa, Y. Mochizuki, T. Nakano, S. Tanaka

J. Comput. Chem. Jpn. 6 33-46 2007 [Refereed]

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

S. Nakajima, K. Nakajima, E. Nobusawa, J. Zhao, S. Tanaka, and K. Fukuzawa

Microbiol. Immunol. 51(12) 1179-1187 2007 [Refereed]

Molecular interactions between estrogen receptor and its ligand studied by the ab initio fragment molecular orbital method (vol 110, pg 24276, 2006)

Fukuzawa Kaori, Mochizuki Yuji, Tanaka Shigenori, Kitaura Kazuo, Nakano Tatsuya

JOURNAL OF PHYSICAL CHEMISTRY B 110(47) 24276 Nov 2006 [Refereed]

Advanced scientific computational methods and their applications to nuclear technologies - (6) Simulation methods in discretized systems, (2)

Koshizuka Seiichi, Matsubara Kiyoshi, Fukuzawa Kaori

JOURNAL OF THE ATOMIC ENERGY SOCIETY OF JAPAN 48(9) 684-689 Sep 2006 [Refereed]

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

T. Ishikawa, Y. Mochizuki, T. Nakano, S. Amari, H. Mori, H. Honda, T. Fujita, H. Tokiwa, S. Tanaka, Y. Komeiji, K. Fukuzawa, K. Tanaka, E. Miyoshi

Chem. Phys Lett. 427(1-3) 159-165 Aug 2006 [Refereed]

Molecular Interactions between Estrogen Receptor and Its Ligand Studied by the Ab Initio Fragment Molecular Orbital Method

K. Fukuzawa, Y. Mochizuki, S. Tanaka, K. Kitaura, and T. Nakano

J. Phys. Chem. B 110(32) 16102-16110 Aug 2006 [Refereed]

VISCANA: Visualized Cluster Analysis of Protein-Ligand Interaction Based on the ab initio Fragment Molecular Orbital Method for Virtual Ligand Screening

S. Amari, M. Aizawa, J. Zhang, K. Fukuzawa, Y. Mochizuki, Y. Iwasawa, K. Nakata, H. Chuman and T. Nakano

J. Chem. Inf. Model. 46 221-230 2006 [Refereed]

Intra- and Inter-molecular Interactions between Cyclic-AMP Receptor Protein and DNA: Ab initio Fragment Molecular Orbital Study

K. Fukuzawa, Y. Komeiji, Y. Mochizuki, A. Kato, T. Nakano and S. Tanaka

J. Comp. Chem. 27 948-960 2006 [Refereed]

Ab initio Quantum Mechanical Study of the Binding Energies of Human Estrogen Receptor a with its Ligands: An Application of Fragment Molecular Orbital Method

K. Fukuzawa, K. Kitaura, M. Uebayasi, K. Nakata, T. Kaminuma and T. Nakano

J. Comp. Chem. 26 1-10 2005 [Refereed]

Numerical Methodology of Sodium-Water Reaction with Multiphase Flow Analysis

T. Takata, A. Yamaguchi, K. Fukuzawa and K. Matsubara

Nuclear Science and Engineering 150 221-236 2005 [Refereed]

A Configuration Analysis for Fragment Interaction

Y. Mochizuki, K. Fukuzawa, A. Kato, S. Tanaka, K. Kitaura and T. Nakano

Chem. Phys. Lett. 410 247-253 2005 [Refereed]

Ab initio Potential Energy Surfaces of the Ion-Molecule Reaction: C2H2 +O+

K. Fukuzawa, T. Matsushita and K. Morokuma

J. Chem. Phys. 121 3117-3129 2004 [Refereed]

Fragment Molecular Orbital Method: Application to Molecular Dynamics Simulation, ‘ab initio FMO-MD’

Y. Komeiji, T. Nakano, K. Fukuzawa, Y. Ueno, Y. Inadomi, T. Nemoto, M. Uebayasi, D. G. Fedorov and K. Kitaura

Chem. Phys. Lett. 372 342-347 2003 [Refereed]

Fragment Molecular Orbital Study of the Binding Energy of Ligands to Estrogen Receptor

K. Fukuzawa, K. Kitaura, K. Nakata, T. Kaminuma and T. Nakano

Pure Appl. Chem. 75 2405-2410 2003 [Refereed][Invited]

Fragment Molecular Orbital Method: Use of Approximate Electrostatic Potential

T. Nakano, T. Kaminuma, T. Sato, K. Fukuzawa, Y. Akiyama, M. Uebayasi and K. Kitaura

Chem. Phys. Lett. 351 475-480 2002 [Refereed]

An ab initio and Experimental Study of Vibrational Effects in Low Energy O+ + C2H2 Charge-Transfer Collisions

K. Fukuzawa, T. Matsushita, K. Morokuma, D. J. Levandier, Y.-H. Chiu, R. A. Dressler, E. Murad, A. Midey, S. Williams and A. A. Viggiano

J. Chem. Phys. 115 3184-3194 2001 [Refereed]

A Molecular Orbital Study of the HC3NH+ + e- Dissociative Recombination and its Role in the Production of Cyanoacetylene Isomers in Interstellar Clouds

Y. Osamura, K. Fukuzawa, R. Terzieva, and E. Herbst

Astrophys. J. 519 697-704 1999 [Refereed]

Ion-Molecule Reactions Producing HC3NH+ in Interstellar Space: Forbiddenness of the Reaction Between Cyclic C3H3+ and the N Atom

N. Takagi, K. Fukuzawa, Y. Osamura and H. F. Schaefer III

Astrophys. J. 525 791-798 1999 [Refereed]

Are Neutral-Neutral Reactions Effective for the Carbon-Chain Growth of Cyanopolyynes and Polyacetylenes in Interstellar Space?

K. Fukuzawa, Y. Osamura and H. F. Schaefer III

Astrophys. J. 505 278-285 1998 [Refereed]

Molecular Orbital Study of Neutral-Neutral Reactions Concerning HC3N Formation in Interstellar Space

K. Fukuzawa and Y. Osamura

Astrophys. J. 489 113-121 1997 [Refereed]

Books etc

The Fragment Molecular Orbital Method: Practical Applications to Large Molecular Systems

Kaori Fukuzawa, Yuji Mochizuki, Tatsuya Nakano, Shigenori Tanaka

Taylor & Francis/ CRC Press May 2009

Modern Methods for Theoretical Physical Chemistry of Biopolymers

T. Nakano, Y. Mochizuki, K. Fukuzawa, S. Amari and S. Tanaka

Elsevier Science Sep 2006

Conference Activities & Talks

In silico Drug Discovery Based on the Fragment Molecular Orbital method [Invited]

FUKUZAWA Kaori

Symposium on Streamlining Drug Discovery 5 Jun 2018

Application of fragment molecular orbital method for structure-based drug design

Kaori Fukuzawa, Chiduru Watanabe, Yoshio Okiyama, Hirofumi Watanabe, Teruki Honma, Yuji Mochizuki, Satoshi Anzaki, and Shigenori Tanaka

Pacifichem 2015 Dec 2015

Fragment Molecular Orbital Study Concerning Influenza Viral Surface Proteins [Invited]

Kaori Fukuzawa

13 May 2015

Benchmark for new fragmentation breaking peptide bonds

K. Fukuzawa, M. Sakaguchi, C. Watanabe and Y. Mochizuki

Chem-Bio Informatics Society(CBI) Annual Meeting 2014 Oct 2014

FMO-based analysis on DsRed chromophore

M. Sakaguchi, Y. Mochizuki, C. Watanabe, K. Fukuzawa

Chem-Bio Informatics Society(CBI) Annual Meeting 2014 Oct 2014

Prediction of activity cliff among Pim1 inhibitors using FMO and MM-PBSA calculations

Chiduru Watanabe, Hirofumi Watanabe, Kaori Fukuzawa, Yoshio Okiyama, Yuji Mochizuki, Lorien J. Parker, Hitomi Yuki, Teruki Honma

Chem-Bio Informatics Society(CBI) Annual Meeting 2014 Oct 2014

Theoretical calculations on proteins with fragment molecular orbital method

Y. Mochizuki, K. Fukuzawa, Y. Okiyama, C. Watanabe, T. Honma, S. Tanaka

Chem-Bio Informatics Society(CBI) Annual Meeting 2014 Oct 2014

Association Memberships

THE JAPAN SOCIETY OF DRUG DELIVERY SYSTEM , SOCIETY OF COMPUTER CHEMISTRY, JAPAN , THE PHARMACEUTICAL SOCIETY OF JAPAN

Living Organism Molecular Science

FUKUZAWA Kaori

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