T. Nakano

发表

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

Kaori Fukuzawa, K. Kitaura, K. Nakata, 2003 .

Definition of molecular orbitals in fragment molecular orbital method

K. Kitaura, T. Nakano, Y. Inadomi, 2002 .

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

Kaori Fukuzawa, Yuji Mochizuki, Shigenori Tanaka, 2010 .

Application of the FMO Method to Specific Molecular Recognition of Biomacromolecules

Kaori Fukuzawa, T. Nakano, Shigenori Tanaka, 2009 .

Fragment molecular orbital method: an approximate computational method for large molecules

K. Kitaura, T. Nakano, M. Uebayasi, 1999 .

Fragment molecular orbital method: application to polypeptides

Yutaka Akiyama, Tsuguchika Kaminuma, Masami Uebayasi, 2000 .

Fragment molecular orbital method: analytical energy gradients

Yuto Komeiji, Masami Uebayasi, Kazuo Kitaura, 2001 .

Fragment molecular orbital method: use of approximate electrostatic potential

Kaori Fukuzawa, K. Kitaura, T. Kaminuma, 2002 .

PEACH 4 with ABINIT-MP: a general platform for classical and quantum simulations of biological molecules.

Yuichi Inadomi, Yuto Komeiji, Tatsuya Nakano, 2004, Computational biology and chemistry.

Large scale MP2 calculations with fragment molecular orbital scheme

Yuji Mochizuki, Kazuo Kitaura, Tatsuya Nakano, 2004 .

A parallelized integral-direct second-order Møller–Plesset perturbation theory method with a fragment molecular orbital scheme

Umpei Nagashima, Yuji Mochizuki, Kazuo Kitaura, 2004 .

Configuration interaction singles method with multilayer fragment molecular orbital scheme

Yuji Mochizuki, Kazuo Kitaura, Tatsuya Nakano, 2005 .

A configuration analysis for fragment interaction

Kaori Fukuzawa, Yuji Mochizuki, Kazuo Kitaura, 2005 .

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

Kaori Fukuzawa, Yuji Mochizuki, Kazuo Kitaura, 2006, The journal of physical chemistry. B.

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

Takeshi Ishikawa, Hiroaki Tokiwa, Hirotoshi Mori, 2006 .

Dynamic polarizability calculation with fragment molecular orbital scheme

T. Nakano, Shigenori Tanaka, Y. Mochizuki, 2006 .

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.

Kaori Fukuzawa, Yuji Mochizuki, Shigenori Tanaka, 2007, The journal of physical chemistry. B.

Fragment molecular orbital calculations on red fluorescent protein (DsRed)

Takeshi Ishikawa, Minoru Sakurai, Yuji Mochizuki, 2007 .

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

Yuto Komeiji, Kaori Fukuzawa, Yuji Mochizuki, 2007, Biophysical chemistry.

Parallelized integral-direct CIS(D) calculations with multilayer fragment molecular orbital scheme

T. Nakano, M. Sakurai, Y. Mochizuki, 2007 .

DNA and estrogen receptor interaction revealed by fragment molecular orbital calculations.

Yuichi Inadomi, Lennart Nilsson, Umpei Nagashima, 2007, The journal of physical chemistry. B.

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

Kaori Fukuzawa, Yuji Mochizuki, Shigenori Tanaka, 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.

Kaori Fukuzawa, Yuji Mochizuki, Shigenori Tanaka, 2008, The journal of physical chemistry. A.

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

Takeshi Ishikawa, Kaori Fukuzawa, Yuji Mochizuki, 2008, The journal of physical chemistry. B.

How does an S(N)2 reaction take place in solution? Full ab initio MD simulations for the hydrolysis of the methyl diazonium ion.

Takeshi Ishikawa, Yuto Komeiji, Yuji Mochizuki, 2008, Journal of the American Chemical Society.

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

Kaori Fukuzawa, Yuji Mochizuki, Katsuhisa Nakajima, 2009, The journal of physical chemistry. B.

Fragment molecular orbital-based molecular dynamics (FMO-MD), a quantum simulation tool for large molecular systems

Yuto Komeiji, Yuji Mochizuki, Dmitri G. Fedorov, 2009 .

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

Yuichi Inadomi, Hiroaki Umeda, Umpei Nagashima, 2009 .

Accuracy of fragmentation in ab initio calculations of hydrated sodium cation

Kaori Fukuzawa, Yuji Mochizuki, Shigenori Tanaka, 2009 .

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

Takeshi Ishikawa, Minoru Sakurai, Kaori Fukuzawa, 2009, The journal of physical chemistry. B.

Acceleration of fragment molecular orbital calculations with Cholesky decomposition approach

Yuji Mochizuki, Shigenori Tanaka, Tatsuya Nakano, 2010 .

Fragment molecular orbital-based molecular dynamics (FMO-MD) simulations on hydrated Zn(II) ion

T. Nakano, Y. Komeiji, Y. Mochizuki, 2010 .

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

Kaori Fukuzawa, T. Nakano, Shigenori Tanaka, 2010 .

Flexible ligand recognition of peroxisome proliferator-activated receptor-gamma (PPARgamma).

Hiroaki Tokiwa, Yuji Mochizuki, Tatsuya Nakano, 2010, Bioorganic & medicinal chemistry letters.

Incorporation of solvation effects into the fragment molecular orbital calculations with the Poisson–Boltzmann equation

Shigenori Tanaka, Tatsuya Nakano, Yoshio Okiyama, 2010 .

Three-body expansion and generalized dynamic fragmentation improve the fragment molecular orbital-based molecular dynamics (FMO-MD)☆

Yuto Komeiji, Yuji Mochizuki, Tatsuya Nakano, 2010 .

Does amination of formaldehyde proceed through a zwitterionic intermediate in water? Fragment molecular orbital molecular dynamics simulations by using constraint dynamics.

T. Nakano, Y. Komeiji, Y. Mochizuki, 2010, Chemistry.

Fragment molecular orbital-based molecular dynamics (FMO-MD) method with MP2 gradient

Yuto Komeiji, Yuji Mochizuki, Hiroshi Yamataka, 2011 .

Fragment molecular orbital calculations for excitation energies of blue- and yellow-fluorescent proteins

T. Nakano, Y. Mochizuki, Naoki Taguchi, 2011 .

Fragment molecular orbital calculations under periodic boundary condition

Shigenori Tanaka, Tatsuya Nakano, Takatoshi Fujita, 2011 .

Fragment molecular orbital method: application to molecular dynamics simulation, ‘ab initio FMO-MD’

Yuichi Inadomi, Yutaka Ueno, Yuto Komeiji, 2003 .

Developments and applications of ABINIT-MP software based on the fragment molecular orbital method

Kaori Fukuzawa, Yuji Mochizuki, Shigenori Tanaka, 2006 .

A fully quantum mechanical simulation study on the lowest n-π* state of hydrated formaldehyde

Takeshi Ishikawa, Yuto Komeiji, Yuji Mochizuki, 2007 .

Pair interaction molecular orbital method: an approximate computational method for molecular interactions

Masami Uebayasi, Kazuo Kitaura, Toshio Asada, 1999 .

Research on Innovative Simulation Software

T. Nakano, C. Kato, T. Ohno, 2009 .

Revolutionary Simulation Software for the 21st Century : Annual Report of the Earth Simulator Center April 2007-March 2008

T. Nakano, H. Shimizu, C. Kato, 2008 .

Higher-order correlated calculations based on fragment molecular orbital scheme

Kaori Fukuzawa, T. Nakano, Shigenori Tanaka, 2011 .

Recent Advances in Fragment Molecular Orbital-Based Molecular Dynamics (FMO-MD) Simulations

T. Nakano, Y. Komeiji, Y. Mochizuki, 2012 .

Excited States of Photoactive Proteins by Configuration Interaction Studies

T. Nakano, Shigenori Tanaka, Y. Mochizuki, 2009 .

Developments of FMO Methodology and Graphical User Interface in ABINIT-MP

Kaori Fukuzawa, T. Nakano, Shigenori Tanaka, 2009 .

Application of Fragment Molecular Orbital (FMO) Method to Nano-Bio Field

Kaori Fukuzawa, T. Nakano, Shigenori Tanaka, 2007 .

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

Kaori Fukuzawa, T. Nakano, Shigenori Tanaka, 2011 .

Kinetic and spectroscopic evidence for active site inhibition of human aldose reductase.

T. Nakano, J. Petrash, 1996, Biochemistry.

1.7 A structure of FR-1, a fibroblast growth factor-induced member of the aldo-keto reductase family, complexed with coenzyme and inhibitor.

F. Quiocho, T. Nakano, J. Petrash, 1995, Biochemistry.

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

Kaori Fukuzawa, T. Nakano, T. Tsukamoto, 2012 .

The Extended Universal Force Field (XUFF): Theory and Applications

T. Nakano, Tetsuji Ogawa, 2010 .

Ab initio ROHF CI calculations of hyperfine coupling constants of small π radicals

T. Nakano, O. Kikuchi, Kenji Morihahsi, 1991 .

Isotropic and anisotropic hyperfine coupling constants of 13C and 1H for the oxirane and oxallyl radical cations. Theoretical predictions with the ab initio configuration interaction method

T. Nakano, O. Kikuchi, K. Morihashi, 1992 .

Energy-transfer properties of a [2.2]paracyclophane-based through-space dimer.

T. Nakano, Y. Chujo, Y. Morisaki, 2013, Chemistry.

Fragment molecular orbital−based molecular dynamics (FMO-MD) simulations on hydrated Cu(II) ion

T. Nakano, Y. Komeiji, Y. Mochizuki, 2014 .

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

Kaori Fukuzawa, T. Nakano, Shigenori Tanaka, 2011, Journal of molecular graphics & modelling.

Expansion of hartree-fock atomic orbitals by a small number of gaussian functions

T. Nakano, O. Kikuchi, K. Morihashi, 1990 .

The ground-state geometry and multiplicity of the benzene dinegative ion

T. Nakano, O. Kikuchi, M. Nakayama, 1989 .

Meerwein-Ponndorf-Verley type reduction of ketones and Oppenauer type oxidation of alcohols under the influence of bis(cyclopentadienyl)zirconium dihydride

T. Nakano, Y. Ishii, M. Ogawa, 1986 .

Destabilization of DNA through interstrand crosslinking by UO22.

T. Abe, Kaori Fukuzawa, T. Nakano, 2019, Chemical communications.

Anti-AIDS agents--XIX. Neotripterifordin, a novel anti-HIV principle from Tripterygium wilfordii: isolation and structural elucidation.

T. Nakano, R. Kilkuskie, K. Lee, 1995, Bioorganic & medicinal chemistry.

Cross-condensation reactions of cycloalkanones with aldehydes and primary alcohols under the influence of zirconocene complexes

T. Nakano, Y. Ishii, M. Ogawa, 1987 .

Structural studies of aldo-keto reductase inhibition.

F. Quiocho, T. Nakano, J. Petrash, 1997, Advances in experimental medicine and biology.

Selective oxidation of alcohol function in allylic alcohols to .alpha.,.beta.-unsaturated carbonyl compounds catalyzed by zirconocene complexes

T. Nakano, Y. Ishii, M. Ogawa, 1987 .

Meerwein-Ponndorf-Verley-type reduction of dicarbonyl compounds to hydroxy carbonyl compounds and .alpha.,.beta.-unsaturated carbonyl compounds to allylic alcohols catalyzed by zirconocene and hafnocene complexes

T. Nakano, Y. Ishii, M. Ogawa, 1988 .

Application of fragment molecular orbital scheme to silicon-containing systems

Kiyoshi Tanaka, Takeshi Ishikawa, Hiroaki Tokiwa, 2006 .

Synthesis of hexabenzocoronene-layered compounds

T. Nakano, Y. Chujo, Y. Morisaki, 2015 .

Synthesis and photoluminescence behaviors of anthracene‐layered polymers

T. Nakano, Y. Chujo, Y. Morisaki, 2014 .

Synthesis and Properties of a Through-space-conjugated Dimer

T. Nakano, Y. Chujo, Y. Morisaki, 2014 .

Studies on the alkaloids of Securinega virosa Pax. et Hoffom. I. Structure of virosecurinine.

T. Nakano, T. Yang, S. Terao, 1963, Tetrahedron.

Antitumor agents, 119. Kansuiphorins A and B, two novel antileukemic diterpene esters from Euphorbia kansui.

T. Nakano, K. Lee, M. Haruna, 1991, Journal of natural products.

Studies on the alkaloids of Securinega virosa Pax. et Hoffm.—I

T. Nakano, T. Yang, S. Terao, 1963 .

Precise Sulfite Functionalization of Polyolefins via ADMET Polymerization.

T. Nakano, K. Winey, Y. Chujo, 2015, ACS macro letters.

Buxus alkaloids. Part VII. The isolation and the constitutions of ten new alkaloids from the weak-base fractions of two species, B. microphylla Sieb. et Zucc. var. suffruticosa Makino and B. microphylla Sieb. et Zucc. var. suffruticosa Makino forma major Makino

T. Nakano, Y. Saeki, S. Terao, 1966 .

Buxus alkaloids. Part II. The structures and the stereochemistry of cyclomicrophylline-A, B, and C.

T. Nakano, S. Terao, 1964 .

Mutations of human dihydrofolate reductase causing decreased inhibition by methotrexate.

T. Nakano, Raymond L. Blakley, W. S. Lewis, 1993, Advances in experimental medicine and biology.

Implementation of Pair Interaction Energy DecompositionAnalysis and Its Applications to Protein-Ligand Systems

Kaori Fukuzawa, T. Nakano, T. Tsukamoto, 2015 .

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

Kaori Fukuzawa, Yuji Mochizuki, Takayuki Tsukamoto, 2012 .

Chemoselective oxidation of the primary alcohol function of diols catalyzed by zirconocene complexes

T. Nakano, Y. Ishii, M. Ogawa, 1986 .

Critical role of phenylalanine 34 of human dihydrofolate reductase in substrate and inhibitor binding and in catalysis.

T. Nakano, Raymond L. Blakley, H. Spencer, 1994, Biochemistry.

Daphniphyllum alkaloids. II (1). The isolation and the structures of the alkaloids from Daphniphyllum macropodum miquel.

T. Nakano, Y. Saeki, 1967, Tetrahedron letters.

Structure of daphmacropodine, new alkaloid from Daphniphyllum macropodum, and its chemical conversion into daphmacrine

T. Nakano, M. Hasegawa, Y. Saeki, 1973 .

Daphniphyllum alkaloids. Part V (1). The revised structure of macro-daphnine

T. Nakano, B. Nilsson, 1969 .

A novel type of framework found in an alkaloid from daphniphyllum macropodum

T. Nakano, N. Kamijo, K. Osaki, 1966 .

Some Observations on the Oxidation of Virosecurinine with Monoperphthalic Acid1,2

T. Nakano, K. H. Lee, Y. Saeki, 1966 .

Antitumor agents. 190. Absolute stereochemistry of the cytotoxic germacranolides, tomenphantins A and B, from Elephantopus tomentosus.

T. Nakano, A. McPhail, K. Lee, 1999, Journal of Natural Products.

How to Perform FMO Calculation in Drug Discovery

Kaori Fukuzawa, Tatsuya Nakano, Chiduru Watanabe, 2021 .

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

Kaori Fukuzawa, Yuji Mochizuki, Akifumi Kato, 2013, Journal of molecular graphics & modelling.

Ab initio fragment molecular orbital study of ligand binding to human progesterone receptor ligand-binding domain

K. Kitaura, T. Nakano, K. Yamagishi, 2008, Naunyn-Schmiedeberg's Archives of Pharmacology.

Ab initio study of 1,4-dithiin and its cation radical and dication

T. Nakano, O. Kikuchi, K. Morihashi, 1991 .

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

Kotoko Nakata, Tsuguchika Kaminuma, Masami Uebayasi, 2005, J. Comput. Chem..

Buxus alkaloids. V. The constitution of cyclobuxoxazine, a new skeletal alkaloid containing a tetrahydro-oxazine ring.

T. Nakano, S. Terao, 1965, Journal of the Chemical Society. Perkin transactions 1.

836. Buxus alkaloids. Part V. The constitution of cyclobuxoxazine, a new skeletal alkaloid containing a tetrahydro-oxazine ring

T. Nakano, S. Terao, 1965 .

Buxus alkaloids. IV. Isolation and structure elucidation of eight new alkaloids, cyclomicrophylline-A, -B, and -C, dihydrocyclomicrophylline-A and -F, cyclomicrophyllidine-A, dihydrocyclomicrophyllidine-A, and cyclomicrobuxine, from B. microphylla Sieb. et Zucc. var. suffruticosa Makino.

T. Nakano, S. Terao, 1965, Journal of the Chemical Society. Perkin transactions 1.

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

Kaori Fukuzawa, T. Nakano, C. Watanabe, 2018, The journal of physical chemistry. B.

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

Kaori Fukuzawa, Yuji Mochizuki, Katsuhisa Nakajima, 2011 .

The ABINIT-MP Program

Hirotoshi Mori, Yoshinobu Akinaga, Yuto Komeiji, 2021 .

Buxus alkaloids. Part I. The structures of three new alkaloids, cyclomicrophylline-A, B, and C, from B. microphylla Sieb. et Zucc.

T. Nakano, S. Terao, 1964 .

Fragment Molecular Orbital method‐based Molecular Dynamics (FMO‐MD) as a simulator for chemical reactions in explicit solvation

Takeshi Ishikawa, Yuto Komeiji, Tatsuya Nakano, 2009, J. Comput. Chem..

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

Kaori Fukuzawa, T. Nakano, Y. Mochizuki, 2009 .

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

Kaori Fukuzawa, T. Nakano, Y. Mochizuki, 2007 .

An application of fragment interaction analysis based on local MP2

T. Nakano, Y. Mochizuki, Shinji Amari, 2008 .

Fragment interaction analysis based on local MP2

T. Nakano, Y. Mochizuki, H. Tokiwa, 2007 .

First-Principles Calculations for DNA and Related Systems

Kaori Fukuzawa, T. Nakano, N. Kurita, 2003 .

Design, synthesis, and biological activity of boronic acid-based histone deacetylase inhibitors.

T. Nakano, Takayoshi Suzuki, T. Yamori, 2009, Journal of medicinal chemistry.

Applications of the Fragment Molecular Orbital Method for Bio-Macromolecules

Kaori Fukuzawa, T. Nakano, Y. Mochizuki, 2007 .

Fragmentation at sp2 carbon atoms in fragment molecular orbital method

Yoshinobu Akinaga, Koichiro Kato, Tatsuya Nakano, 2020, J. Comput. Chem..

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

Shigenori Tanaka, Yuto Komeiji, Tatsuya Nakano, 2006, J. Comput. Chem..

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

Kaori Fukuzawa, K. Kitaura, T. Nakano, 2006, The journal of physical chemistry. B.