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Quantum chemical studies on a cooperative proton and electron transfer reaction in protein

Research Project

Project/Area Number 22685003
Research Category

Grant-in-Aid for Young Scientists (A)

Allocation TypeSingle-year Grants
Research Field Physical chemistry
Research InstitutionOsaka University (2011-2013)
University of Hyogo (2010)

Principal Investigator

SHIGETA Yasuteru  大阪大学, 基礎工学研究科, 准教授 (80376483)

Project Period (FY) 2010-04-01 – 2014-03-31
Project Status Completed (Fiscal Year 2013)
Budget Amount *help
¥20,540,000 (Direct Cost: ¥15,800,000、Indirect Cost: ¥4,740,000)
Fiscal Year 2013: ¥1,820,000 (Direct Cost: ¥1,400,000、Indirect Cost: ¥420,000)
Fiscal Year 2012: ¥1,430,000 (Direct Cost: ¥1,100,000、Indirect Cost: ¥330,000)
Fiscal Year 2011: ¥1,430,000 (Direct Cost: ¥1,100,000、Indirect Cost: ¥330,000)
Fiscal Year 2010: ¥15,860,000 (Direct Cost: ¥12,200,000、Indirect Cost: ¥3,660,000)
Keywords量子動力学 / 電子移動 / 水素移動 / 集団運動 / PCET / PCET反応解析 / チトクロムc酸化酵素 / プロトン移動反応 / 電子移動反応 / 準量子キュミュラント動力学 / Asp-His diad / プロトン輸送 / 第一原理計算 / As-His diad
Research Abstract

In this project, we have investigated a proton pumping mechanism of a cytochrom c oxidase, which is a fundamental enzyme for the biological energy transduction, on the basis of quantum mechanics. In particular, we have analyzed the energetics and dynamics of protons in D-pathway, which is one of proton pumping pathways, and found that (1) energy barrier for the pumped proton becomes less due to protein environment in comparison with gas phase environment (2) a rotation of His residue at the D-pathway prevent the backward flow of the proton.

Report

(5 results)
  • 2013 Annual Research Report   Final Research Report ( PDF )
  • 2012 Annual Research Report
  • 2011 Annual Research Report
  • 2010 Annual Research Report
  • Research Products

    (134 results)

All 2014 2013 2012 2011 2010 Other

All Journal Article (64 results) (of which Peer Reviewed: 34 results) Presentation (66 results) (of which Invited: 7 results) Book (4 results)

  • [Journal Article] On the induced-fit mechanism of substrate-enzyme binding structures of nylon-oligomer hydrolase2014

    • Author(s)
      T. Baba, R. Harada, M. Nakano, Y. Shigeta
    • Journal Title

      J. Comp. Chem

      Volume: 35 Pages: 1240-1247

    • Related Report
      2013 Final Research Report
  • [Journal Article] Fluctuation Flooding Method (FFM) for accelerating conformational transitions of proteins2014

    • Author(s)
      R. Harada, Y. Takano, Y. Shigeta
    • Journal Title

      J. Chem. Phys

      Volume: 140 Pages: 125103-125103

    • Related Report
      2013 Final Research Report
  • [Journal Article] A Nylon-oligomer Hydrolase Promoting Cleavage Reactions in Unnatural Amide Compounds2014

    • Author(s)
      K. Kamiya, T. Baba, M. Boero, T. Matsui, S. Negoro, Y. Shigeta
    • Journal Title

      J. Phys. Chem. Lett

      Volume: 5 Pages: 1210-1216

    • Related Report
      2013 Final Research Report
  • [Journal Article] 第一原理Meta-Dynamics 法, Blue Moon Ensemble法を用いた反応経路解析 (特集 反応経路探索)2014

    • Author(s)
      馬場剛史, 安東寛之, 重田 育照
    • Journal Title

      アンサンブル : 分子シミュレーション研究会会誌

      Volume: 16, Vol.1 Pages: 36-41

    • Related Report
      2013 Final Research Report
  • [Journal Article] 第一原理Meta-Dynamics法, Blue Moon Ensemble法を用いた反応経路解析2014

    • Author(s)
      馬場剛史、安東寛之、重田 育照
    • Journal Title

      アンサンブル : 分子シミュレーション研究会会誌

      Volume: 16 Pages: 36-41

    • NAID

      130005087683

    • Related Report
      2013 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Cumulant mechanics : An explicit treatment for fluctuation on dynamics2013

    • Author(s)
      Y. Shigeta
    • Journal Title

      分子科学会アーカイブス(Review), Mol. Sci

      Volume: 7, Vol.1

    • NAID

      130003369400

    • Related Report
      2013 Final Research Report
  • [Journal Article] 第一原理計算による生体内酵素反応の理論解析2013

    • Author(s)
      重田育照
    • Journal Title

      豊田研究報告

      Volume: 66 Pages: 103-104

    • Related Report
      2013 Final Research Report
  • [Journal Article] Theoretical studies of electronic structures, magnetic properties and electron conductivities of one-dimensional Ni_n (n = 3, 5, 7) complexes2013

    • Author(s)
      Y. Kitagawa, T. Matsui, Y. Nakanishi, Y. Shigeta, T. Kawakami, M. Okumura, K. Yamaguchi
    • Journal Title

      Dalton Trans

      Volume: 42 Pages: 16200-16208

    • Related Report
      2013 Final Research Report
  • [Journal Article] Binding of a positron to nucleic-acid base molecules and their pairs2013

    • Author(s)
      K. Koyanagi, Y. Kita, Y. Shigeta, M. Tachikawa
    • Journal Title

      ChemPhysChem

      Volume: 14 Pages: 3458-3462

    • Related Report
      2013 Final Research Report
  • [Journal Article] Finite-Field Method with Unbiased Polarizable Continuum Model for Evaluation of the Second Hyperpolarizability of an Open-Shell Singlet Molecule in Solvents2013

    • Author(s)
      T. Inui, Y. Shigeta, K. Okuno, T. Baba, R. Kishi, M. Nakano
    • Journal Title

      J. Comp. Chem

      Volume: 34 Pages: 2345-2352

    • Related Report
      2013 Final Research Report
  • [Journal Article] Non-empirical tuning of CAM-B3LYP functional in time-dependent density functional theory for excitation energies of diarylethene derivatives2013

    • Author(s)
      K. Okuno, Y. Shigeta, R. Kishi, M. Nakano
    • Journal Title

      Chem. Phys. Lett

      Volume: 585 Pages: 201-206

    • Related Report
      2013 Final Research Report
  • [Journal Article] Photochromic Switching of Diradical Character : Design of Efficient Nonlinear Optical Switches2013

    • Author(s)
      K. Okuno, Y. Shigeta, R. Kishi, M. Nakano
    • Journal Title

      J. Phys. Chem. Lett

      Volume: 4 Pages: 2418-2422

    • Related Report
      2013 Final Research Report
  • [Journal Article] A Density Functional Theory Based Protocol to Compute the Redox Potential of Transition Metal Complex with the Correction of Pseudo-Counterion : General Theory and Applications2013

    • Author(s)
      T. Matsui, Y. Kitagawa, Y. Shigeta, M. Okumura
    • Journal Title

      J. Chem. Theor. Comp

      Volume: 9 Pages: 2974-2980

    • Related Report
      2013 Final Research Report
  • [Journal Article] Qantal Cumulant Mechanics and Dynamics for Multi-Dimensional Quantum Many-Body Clusters2013

    • Author(s)
      Y. Shigeta, T. Inui, T. Baba, K. Okuno, H. Kuwabara, R. Kishi, M. Nakano
    • Journal Title

      International Journal of Quantum Chemistry

      Volume: 113 Pages: 348-355

    • Related Report
      2013 Final Research Report 2012 Annual Research Report
  • [Journal Article] Consistent Scheme for Computing Standard Hydrogen Electrode and Redox Potentials2013

    • Author(s)
      T. Matsui, Y. Kitagawa, M. Okumura, Y. Shigeta, S. Sakaki
    • Journal Title

      J. Comp. Chem

      Volume: 34 Pages: 21-26

    • Related Report
      2013 Final Research Report
  • [Journal Article] Theoretical studies of electronic structures, magnetic properties and electron conductivities of one-dimensional Nin (n= 3,5,7) com plexes2013

    • Author(s)
      Y. Kitagawa, T. Matsui, Y. Nakanishi, Y. Shigeta, T. Kawakami, M. Okumura and K. Yamaguchi
    • Journal Title

      Dalton Transaction

      Volume: 42 Issue: 45 Pages: 16200-16208

    • DOI

      10.1039/c3dt51466h

    • Related Report
      2013 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Binding of a Positron to Nucleic Base Molecules and Their Pairs2013

    • Author(s)
      K. Koyanagi, Y. Kita, Y. Shigeta, M. Tachikawa
    • Journal Title

      ChemPhysChem

      Volume: 14 Issue: 15 Pages: 3458-3462

    • DOI

      10.1002/cphc.201300549

    • Related Report
      2013 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Finite-field method with unbiased polarizable continuum model for evaluation of the second hyperpolarizability of an open-shell singlet molecule in solvents2013

    • Author(s)
      乾 智也、重田育照、奥野克樹、馬場剛史、岸 亮平、中野雅由
    • Journal Title

      Journal of Compulational Chemistry

      Volume: 34 Issue: 27 Pages: 2345-2352

    • DOI

      10.1002/jcc.23395

    • Related Report
      2013 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Non-empirical tuning of CAM-B3LYP functional in time-dependent density functional theory for excitation energies of diarylethene derivatives2013

    • Author(s)
      奥野克樹、重田育照、岸 亮平、中野雅由
    • Journal Title

      Chemical Physics Letters

      Volume: 585 Pages: 201-206

    • DOI

      10.1016/j.cplett.2013.09.013

    • Related Report
      2013 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Photochromic Switching of Diradical Character : Design of Efficient Nonlinear Optical Switches2013

    • Author(s)
      奥野克樹、重田育照、岸亮平、中野雅由
    • Journal Title

      The Journal of Physical Chemistry Letters

      Volume: 4 Issue: 15 Pages: 2418-2422

    • DOI

      10.1021/jz401228c

    • Related Report
      2013 Annual Research Report
    • Peer Reviewed
  • [Journal Article] A Density Functional Theory Based Protocol to Compute the Red ox Potential of Transition Metal Complex with the Correction of Pseudo-Counter Ion : General Theory and Applications2013

    • Author(s)
      T. Matsui, Y. Kitagawa, Y Shigeta, and M. Okumura
    • Journal Title

      Journal of Chemical Theory and Computation

      Volume: 9 Issue: 7 Pages: 2974-2980

    • DOI

      10.1021/ct4002653

    • Related Report
      2013 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Consistent Scheme for Computing Standard Hydrogen Electrode and Redox Potentials2013

    • Author(s)
      Toru Matsui, Yasutaka Kitagawa, Mitsutaka Okumura, Yasuteru Shigeta, and Shigeyoshi Sakaki
    • Journal Title

      Journal of Computational Chemistry

      Volume: 34 Issue: 1 Pages: 21-26

    • DOI

      10.1002/jcc.23100

    • Related Report
      2013 Annual Research Report 2012 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Cumulant Mechanics: An Explicit Treatment for Fluctuation on Dynamics2013

    • Author(s)
      Y. Shigeta
    • Journal Title

      Molecular Science

      Volume: 7 Issue: 1 Pages: A0057

    • DOI

      10.3175/molsci.7.A0057

    • NAID

      130003369400

    • ISSN
      1881-8404
    • Related Report
      2013 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Density Functional Studies of the Structural Variety of the Cu2S2 Core of the CuA Site2012

    • Author(s)
      Y. Takano, O. Okuyama, Y. Shigeta, H. Nakamura
    • Journal Title

      Int. J. Quantum Chem

      Volume: 112 Pages: 3756-3762

    • Related Report
      2013 Final Research Report
  • [Journal Article] DFT Analysis of Low-Frequency Heme Vibrations in Soluble Guanylate Cyclase : Raman Mode Enhancement by Propionate-Protein Interactions2012

    • Author(s)
      M. Kubo, O. Okuyama, T. Kitagawa, Y. Shigeta
    • Journal Title

      Chem. Lett

      Volume: 41 Pages: 860-862

    • NAID

      10031030516

    • Related Report
      2013 Final Research Report
  • [Journal Article] Tuned CAM-B3LYP Functional in the Time-Dependent Density Functional Theory Scheme for Excitation Energies and Properties of Diarylethene Derivatives2012

    • Author(s)
      K. Okuno, Y. Shigeta, R. Kishi, H. Miyasaka, M. Nakano
    • Journal Title

      J. Photochem. Photobio. A

      Volume: 235 Pages: 29-34

    • Related Report
      2013 Final Research Report
  • [Journal Article] Coordination Effects on the Electronic Structure of the CuA Site of Cytochrome c Oxidase2012

    • Author(s)
      K. Koizumi, Y. Shigeta, O. Okuyama, H. Nakamura, Y. Takano
    • Journal Title

      Chem. Phys. Lett

      Volume: 531 Pages: 197-201

    • Related Report
      2013 Final Research Report
  • [Journal Article] Theoretical Insight into Stereoselective Reaction Mechanisms of 2, 4-Pentanediol-Tethered Ketene-Olefin [2+2] Cycloaddition2012

    • Author(s)
      K. Kamiya, T. Matsui, T. Sugimura, Y. Shigeta
    • Journal Title

      J Phys. Chem. A

      Volume: 116 Pages: 1168-1175

    • Related Report
      2013 Final Research Report
  • [Journal Article] Electronic Structures of the Cu_2S_2 Core of the CuA Site in Cytochrome c Oxidase and Nitronous Oxide Reductase2012

    • Author(s)
      Y. Takano, Y. Shigeta, K. Koizumi, H. Nakamura
    • Journal Title

      Int. J. Quantum Chem

      Volume: 112 Pages: 208-218

    • Related Report
      2013 Final Research Report
  • [Journal Article] Possible Mechanisms of Water Splitting Reaction Based on Proton and Electron Release Pathways Revealed for CaMn_4O_5 Cluster of PSII Refined to 1.9囗 X-Ray Resolution2012

    • Author(s)
      T. Saito, S. Yamanaka, K. Kanda, H. Isobe, Y. Takano, Y. Shigeta, Y. Umena, K. Kawakami, J.-R. Shen, N. Kamiya, M. Okumura, M. Shoji, Y. Yoshioka, K. Yamaguchi
    • Journal Title

      Int. J. Quantum Chem

      Volume: 112 Pages: 253-276

    • Related Report
      2013 Final Research Report
  • [Journal Article] An Accurate Density Functional Theory Based Estimation of pKa Values of Polar Residues Combined with Experimental Data : From Amino Acids to Minimal Proteins2012

    • Author(s)
      T. Matsui, T. Baba, K. Kamiya, Y. Shigeta
    • Journal Title

      Phys. Chem. Chem. Phys

      Volume: 14 Pages: 4181-4187

    • Related Report
      2013 Final Research Report
  • [Journal Article] Functional Dependence of Excitation Energy for Pentacene/C60 Model Complex in the Nonempirically Tuned Long-Range Corrected Density Functional Theory2012

    • Author(s)
      T.Minami, et al
    • Journal Title

      International Journal of Quantum Chemistry

      Volume: (In press) Issue: 3 Pages: 252-256

    • DOI

      10.1002/qua.24023

    • Related Report
      2013 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Density functional studies of the structural variety of the Cu2S2 core of the Cu-A site2012

    • Author(s)
      Y. Takano
    • Journal Title

      International Journal of Quantum Chemistry

      Volume: 112 Issue: 24 Pages: 3756-3762

    • DOI

      10.1002/qua.24214

    • Related Report
      2012 Annual Research Report
    • Peer Reviewed
  • [Journal Article] DFT Analysis of Low-frequency Heme Vibrations in Soluble Guanylate Cyclase: Raman Mode Enhancement by Propionate-Protein Interactions2012

    • Author(s)
      M. Kubo
    • Journal Title

      Chemistry Letters

      Volume: 41 Issue: 9 Pages: 860-862

    • DOI

      10.1246/cl.2012.860

    • NAID

      10031030516

    • Related Report
      2012 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Tuned CAM-B3LYP Functional in the Time-dependent Density Functional Theory Scheme for Excitation Energies and Properties of Diarylethene Derivatives2012

    • Author(s)
      K. Okuno
    • Journal Title

      Journal of Photochemistry and Photobiology A: Chemistry

      Volume: 235 Pages: 29-34

    • DOI

      10.1016/j.jphotochem.2012.03.003

    • Related Report
      2012 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Coordination Effects on the Electronic Structure of the CuA Site of Cytochrome c Oxidase2012

    • Author(s)
      K. Koizumi
    • Journal Title

      Chemical Physics Letters

      Volume: 531 Issue: 1 Pages: 197-201

    • DOI

      10.1063/1.438863

    • Related Report
      2012 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Theoretical Insight into Stereoselective Reaction Mechanisms of 2,4-Pentanediol-Tethered Ketene-Olefin [2+2] Cycloaddition2012

    • Author(s)
      K. Kamiya
    • Journal Title

      Journal of Physical Chemistry A

      Volume: 116 Issue: 4 Pages: 1168-1175

    • DOI

      10.1021/jp211542m

    • Related Report
      2012 Annual Research Report 2011 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Electronic Structures of the Cu2S2 Core of the CuA Site in Cytochrome c Oxidase and Nitronous Oxide Reductase2012

    • Author(s)
      Y. Takano
    • Journal Title

      International Journal of Quantum Chemistry

      Volume: 112 Issue: 1 Pages: 208-218

    • DOI

      10.1002/qua.23191

    • Related Report
      2012 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Temperature-Independent Stereoselectivity in Intramolecular Cycloaddition of Ketene Generated from Diazoester in Solution and in Vapor Phase: How Entropy Term Governs the Selectivity2012

    • Author(s)
      T. Sugimura
    • Journal Title

      Bulletin of the Chemical Society of Japan

      Volume: 85 Issue: 4 Pages: 504-510

    • DOI

      10.1246/bcsj.20110337

    • NAID

      130004153048

    • Related Report
      2012 Annual Research Report
    • Peer Reviewed
  • [Journal Article] An accurate density functional theory based estimation of pKa values of polar residues combined with experimental data : from amino acids to minimal proteins2012

    • Author(s)
      松井亨、馬場剛史、神谷克政、重田育照
    • Journal Title

      Physical Chemistry Chemical Physics

      Volume: 14 Issue: 12 Pages: 4181-4187

    • DOI

      10.1039/c2cp23069k

    • Related Report
      2011 Annual Research Report
    • Peer Reviewed
  • [Journal Article] First-principles Molecular Dynamics Studies on the Atomistic Behavior of His503 in Bovine Cytochrome c Oxidase2011

    • Author(s)
      K. Kamiya, Y. Shigeta
    • Journal Title

      Biochim. Biophys. Acta

      Volume: 1807 Pages: 1328-1335

    • Related Report
      2013 Final Research Report
  • [Journal Article] A Theoretical Study on Reaction Scheme of Silver (I) Containing 5-Substituted Uracils Bridge Formation2011

    • Author(s)
      T. Matsui, H. Miyachi, T. Baba, Y. Shigeta
    • Journal Title

      J Phys. Chem. A

      Volume: 115 Pages: 8504-10

    • Related Report
      2013 Final Research Report
  • [Journal Article] Electron Conductivity in Modified Models of Artificial Meta-DNA Using Green's Function-Based Elastic Scattering Theory2011

    • Author(s)
      Y. Nakanishi, T. Matsui, Y. Kitagawa, Y. Shigeta, T. Saito, Y. Kataoka, T. Kawakami, M. Okumura, K. Yamaguchi
    • Journal Title

      Bull. Chem. Soc. Jpn. (Selected Article)

      Volume: 84 Pages: 366-375

    • Related Report
      2013 Final Research Report
  • [Journal Article] Molecular Dynamics Studies on the Mutational Structures of a Nylon-6 Byproduct-Degrading Enzyme2011

    • Author(s)
      T. Baba, K. Kamiya, T. Matsui, N. Shibata, Y. Higuchi, T. Kobayashi, S. Negoro, Y. Shigeta
    • Journal Title

      Chem. Phys. Lett

      Volume: 507 Pages: 157-161

    • Related Report
      2013 Final Research Report
  • [Journal Article] A Simple Scheme for Estimating the pKa Values of 5-Substituted Uracils2011

    • Author(s)
      T. Matsui, A. Oshiyama, Y. Shigeta
    • Journal Title

      Chem. Phys. Lett

      Volume: 502

    • Related Report
      2013 Final Research Report
  • [Journal Article] Self-diffusion in crystalline silicon : A Car-Parrinello molecular dynamics study2011

    • Author(s)
      K.Koizumi
    • Journal Title

      Physical Review B

      Volume: 84 Issue: 20 Pages: 205203-205203

    • DOI

      10.1103/physrevb.84.205203

    • Related Report
      2011 Annual Research Report
    • Peer Reviewed
  • [Journal Article] First-principles molecular dynamics study on the atomistic behavior of His503 in bovine cytochrome c oxidase2011

    • Author(s)
      K.Kamiya
    • Journal Title

      Biochimica et Biophysica Acta

      Volume: 1807 Issue: 10 Pages: 1328-1335

    • DOI

      10.1016/j.bbabio.2011.03.015

    • Related Report
      2011 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Theoretical Study on Reaction Scheme of Silver(I) Containing 5-Substituted Uracils Bridge Formation2011

    • Author(s)
      松井亨、宮地秀明、馬場剛史、重田育照
    • Journal Title

      Journal of Physical Chemistry A

      Volume: 115 Issue: 30 Pages: 8504-8511

    • DOI

      10.1021/jp200871f

    • Related Report
      2011 Annual Research Report
    • Peer Reviewed
  • [Journal Article] An Atomistic Study on Hydrogenation Effects toward Quality Improvement of Program/Erase Cycle of MONOS-Type Memory2011

    • Author(s)
      A.Otake
    • Journal Title

      IEICE Transactions on Electronics

      Volume: E94-C Issue: 5 Pages: 693-698

    • DOI

      10.1587/transele.E94.C.693

    • NAID

      10029505816

    • ISSN
      0916-8524, 1745-1353
    • Related Report
      2011 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Study on Collective Electron Motion in Si-Nano Dot Floating Gate MOS Capacitor2011

    • Author(s)
      M.Muraguchi
    • Journal Title

      IEICE Transactions on Electronics

      Volume: E94.C Issue: 5 Pages: 730-736

    • DOI

      10.1587/transele.E94.C.730

    • NAID

      10029505917

    • ISSN
      0916-8524, 1745-1353
    • Related Report
      2011 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Molecular Dynamics Studies on Mutational Structures of a Nylon-6 Byproduct-degrading Enzyme2011

    • Author(s)
      T.Baba, et al
    • Journal Title

      Chem.Phys.Lett.

      Volume: 507 Issue: 1-3 Pages: 157-161

    • DOI

      10.1016/j.cplett.2011.03.046

    • Related Report
      2011 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Electron Conductivity in Modified Models of Artificial Metal-DNA Using Green's Function-Based Elastic Scattering Theory (Selected Paper)2011

    • Author(s)
      Y.Nakanishi, Y.Kitagawa, et al
    • Journal Title

      BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN

      Volume: 84 Issue: 4 Pages: 366-375

    • DOI

      10.1246/bcsj.20100207

    • NAID

      130004152889

    • Related Report
      2011 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Atomistic Design of Guiding Principles for High Quality Metal-Oxide-Nitride-Oxide-Semiconductor Memories : First Principles Study of H and O Incorporation Effects for N Vacancies in SiN Charge Trap Layers2011

    • Author(s)
      K.Yamaguchi
    • Journal Title

      Japanese Journal of Applied Physics

      Volume: 50 Issue: 4S Pages: 04DD05-04DD05

    • DOI

      10.1143/jjap.50.04dd05

    • Related Report
      2011 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Sequence-Dependent Proton-Transfer Reaction in Stacked GC Pair III : The Influence of Proton Transfer to Conductivity2010

    • Author(s)
      Y. Nakanishi, T. Matsui, Y. Shigeta, Y. Kitagawa, T. Saito, Y. Kataoka, T. Kawakami, M. Okumura, K. Yamaguchi
    • Journal Title

      Int. J. Quantum Chem

      Volume: 110 Pages: 2221-2230

    • Related Report
      2013 Final Research Report
  • [Journal Article] Energy Compensation Mechanism for Charge- Separated Protonation States in Aspartate- Histidine Amino Acid Residue Pairs2010

    • Author(s)
      K. Kamiya, M. Boero, K. Shiraishi, A. Oshiyama, Y. Shigeta
    • Journal Title

      J Phys. Chem. B

      Volume: 114 Pages: 6567-6578

    • Related Report
      2013 Final Research Report
  • [Journal Article] Effects of Mercury (II) on Structural Properties, Electronic Structure and UV Absorption Spectra of Thymine-Mercury(II)-Thymine Nucleobase Pair Containing Duplex2010

    • Author(s)
      H. Miyachi, T. Matsui, Y. Shigeta, K. Hirao
    • Journal Title

      Phys. Chem. Chem. Phys

      Volume: 12 Pages: 909-917

    • Related Report
      2013 Final Research Report
  • [Journal Article] Collective Tunneling Model in Charge Trap Type NVM Cell2010

    • Author(s)
      M. Muraguchi, Y. Sakurai, Y. Takada, Y. Shigeta, M. Ikeda, K. Makihara, S. Miyazaki, S. Nomura, K. Shiraishi, and T. Endoh
    • Journal Title

      Jpn. J. Appl. Phys.

      Volume: Vol.50, No.4 Issue: 4S Pages: 04DD04-04DD04

    • DOI

      10.1143/jjap.50.04dd04

    • Related Report
      2011 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Approximate spin-projected spin-unrestricted density functional theory method : Application to the diradical character dependences of the (hyper) polarizabilities in p-quinodimethane models2010

    • Author(s)
      M.Nakano, T.Minami, H.Fukui, K.Yoneda, Y.Shigeta, R.Kishi, B.Champagne, E.Botek
    • Journal Title

      CHEMICAL PHYSICS LETTERS

      Volume: 501 Pages: 140-145

    • Related Report
      2010 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Sequence-Dependent Proton-Transfer Reaction in Stacked GC Pair III : The Influence of Proton Transfer to Conductivity2010

    • Author(s)
      Y.Nakanishi, T.Matsui, Y.Shigeta, Y.Kitagawa, T.Saito, Y.Kataoka, T.Kawakami, M.Okumura, K.Yamaguchi
    • Journal Title

      INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

      Volume: 110 Pages: 2221-2230

    • Related Report
      2010 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Possibility of multi-conformational structure of mismatch DNA nucleobase in the presence of silver(I) ions2010

    • Author(s)
      H.Miyachi, T.Matsui, Y.Shigeta, K.Yamashita, K.Hirao
    • Journal Title

      CHEMICAL PHYSICS LETTERS

      Volume: 495 Pages: 125-130

    • Related Report
      2010 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Effects of mercury(II) on structural properties, electronic structure and UV absorption spectra of a duplex containing thymine-mercury(II)-thymine nucleobase pairs2010

    • Author(s)
      H.Miyachi, T.Matsui, Y.Shigeta, K.Hirao
    • Journal Title

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS

      Volume: 12 Pages: 909-917

    • Related Report
      2010 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Energy Compensation Mechanism for Charge-Separated Protonation States in Aspartate-Histidine Amino Acid Residue Pairs2010

    • Author(s)
      K.Kamiya, M.Boero, K.Shiraishi, A.Oshiyama, Y.Shigeta
    • Journal Title

      JOURNAL OF PHYSICAL CHEMISTRY B

      Volume: 114 Pages: 6567-6578

    • Related Report
      2010 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Anomalous temperature dependence of electron tunneling between a two-dimensional electron gas and Si dots2010

    • Author(s)
      Y.Sakurai, S.Nomura, Y.Takada, J.Iwata, K.Shiraishi, M.Muraguchi, T.Endo, Y.Shigeta, M.Ikeda, K.Makihara, S.Miyazaki
    • Journal Title

      PHYSICA E

      Volume: 41 Pages: 918-921

    • Related Report
      2010 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Importance of electronic state of two-dimensional electron gas for electron injection process in nano-electronic devices2010

    • Author(s)
      M.Muraguchi, T.Endo, Y.Takada, Y.Sakurai, S.Nomura, K.Shiraishi, M.Ikeda, K.Makihara, S.Miyazaki, Y.Shigeta
    • Journal Title

      PHYSICA E

      Volume: 42 Pages: 2602-2605

    • Related Report
      2010 Annual Research Report
    • Peer Reviewed
  • [Presentation] Theoretical Studies on Reaction Mechanism of An Enzyme Cleaving Unnatural Amide Compound2014

    • Author(s)
      Yasuteru Shigeta
    • Organizer
      Symposium on Molecular Science and Synthesis of Functional Molecules for Next Generation
    • Place of Presentation
      広島大学
    • Related Report
      2013 Annual Research Report
    • Invited
  • [Presentation] 構造ゆらぎと化学反応に関する理論的研究2013

    • Organizer
      分子科学会奨励賞受賞講演
    • Place of Presentation
      京都
    • Related Report
      2013 Annual Research Report 2013 Final Research Report
  • [Presentation] Free Energy Analyses on Cluster Deformations by Cumulant Mechanics2013

    • Organizer
      8th Congress of the International Society for Theoretical Chemical Physics
    • Place of Presentation
      Budapest, Hungary
    • Related Report
      2013 Annual Research Report 2013 Final Research Report
  • [Presentation] 第一原理計算に基づく反応解析2013

    • Organizer
      「宇宙生命計算科学連携拠点」ワークショップ
    • Place of Presentation
      筑波大学
    • Related Report
      2013 Final Research Report
  • [Presentation] 量子化学計算によるタンパク質の物性および機能評価2013

    • Organizer
      第13回蛋白質科学会, ワークショップ "蛋白質機能を化学的に理解するために"
    • Place of Presentation
      とりぎん文化会館(鳥取)
    • Related Report
      2013 Final Research Report
  • [Presentation] Quantum chemical studies for estimation of pKa and redox potential2013

    • Author(s)
      Yasuteru Shigeta
    • Organizer
      2nd World Congress on Petrochemistry and Chemical Engineering
    • Place of Presentation
      San Antonio, USA
    • Related Report
      2013 Annual Research Report
    • Invited
  • [Presentation] 量子化学計算によるタンパク質の物性および機能評価2013

    • Author(s)
      重田育照
    • Organizer
      第13回蛋白質科学会、ワークショップ “蛋白質機能を化学的に理解するために”
    • Place of Presentation
      鳥取
    • Related Report
      2013 Annual Research Report
    • Invited
  • [Presentation] 第一原理計算に基づく反応解析2012

    • Organizer
      第4回神戸大学協定講座シンポジウム「計算生物学と材料科学の融合」
    • Place of Presentation
      神戸大学
    • Year and Date
      2012-12-19
    • Related Report
      2013 Final Research Report
  • [Presentation] First-principles Analysis on Proton Transport Pathways of Cytochrome c Oxidase2012

    • Organizer
      Asian International Symposium on Theoretical Chemistry 2012
    • Place of Presentation
      Tokyo, Japan
    • Year and Date
      2012-03-26
    • Related Report
      2013 Final Research Report
  • [Presentation] First-principles analysis on proton transport pathways of cytochrome c oxidase2012

    • Author(s)
      Yasuteru Shigeta
    • Organizer
      Asian International Symposium on Theoretical Chemistry
    • Place of Presentation
      Keio University(東京都)(招待講演)
    • Year and Date
      2012-03-26
    • Related Report
      2011 Annual Research Report
  • [Presentation] CAM-B3LYP法によるジアリールエテン誘導体の励起エネルギー計算2012

    • Author(s)
      奥野克樹
    • Organizer
      第9回京都大学福井謙一記念研究センターシンポジウム
    • Place of Presentation
      Fukui Institute(京都府)(ポスター発表)
    • Year and Date
      2012-01-06
    • Related Report
      2011 Annual Research Report
  • [Presentation] PCM法に基づく超分極率計算手法の開発2012

    • Author(s)
      乾智也
    • Organizer
      第9回京都大学福井謙一記念研究センターシンポジウム
    • Place of Presentation
      Fukui Institute(京都府)
    • Year and Date
      2012-01-06
    • Related Report
      2011 Annual Research Report
  • [Presentation] 理論研究に基づくナイロンオリゴマー分解酵素に対するアミノ酸効果についての研究2012

    • Author(s)
      馬場剛史
    • Organizer
      第9回京都大学福井謙一記念研究センターシンポジウム
    • Place of Presentation
      Fukui Institute(京都府)
    • Year and Date
      2012-01-06
    • Related Report
      2011 Annual Research Report
  • [Presentation] Theoretical Studies on Current-Voltage (I-V) Characteristics of Metal Containing Artificial DNA and Ni Complex Based Molecular Devices2012

    • Organizer
      2012 Workshop on Innovative Nanoscale Devices and Systems (WINDS)
    • Place of Presentation
      Hapuna Beach Hotel, Hawaii, USA
    • Related Report
      2013 Final Research Report
  • [Presentation] Design of Nylon Oligomer Hydrolase on the Basis of Simulations2012

    • Organizer
      BIT's 3rd Symposium on Enzymes & Biocatalysis 2012
    • Place of Presentation
      Xian, China
    • Related Report
      2013 Final Research Report
  • [Presentation] Design of Nylon Oligomer Hydrolase on the Basis of Simulations2012

    • Author(s)
      Y. Shigeta
    • Organizer
      BIT’s 3rd Symposium on Enzymes & Biocatalysis 2012
    • Place of Presentation
      Xian, China
    • Related Report
      2012 Annual Research Report
    • Invited
  • [Presentation] Theoretical Studies on Current-voltage (I-V) Characteristics of Metal Containing Artificial DNA and Ni Complex Based Molecular Devices2012

    • Author(s)
      Y. Shigeta
    • Organizer
      2012 Workshop on Innovative Nanoscale Devices and Systems (WINDS)
    • Place of Presentation
      Hawaii, USA
    • Related Report
      2012 Annual Research Report
    • Invited
  • [Presentation] 生体内化学反応解析の基礎2012

    • Author(s)
      重田育照
    • Organizer
      第2回 量子化学ウィンタースクール
    • Place of Presentation
      分子科学研究所
    • Related Report
      2012 Annual Research Report
    • Invited
  • [Presentation] 第一原理計算による生体内反応解析2012

    • Author(s)
      重田育照
    • Organizer
      神戸大学第4回協定講座シンポジウム 「計算生物学と材料科学の融合」
    • Place of Presentation
      神戸大学統合研究拠点 コンベンションホール
    • Related Report
      2012 Annual Research Report
    • Invited
  • [Presentation] Mutational Effects on the Acylation of Nylon Oligomer Hydrolase2012

    • Author(s)
      T. Baba
    • Organizer
      The XIVth International Congress of Quantum Chemistry (Poster)
    • Place of Presentation
      Boulder, Colorado, USA
    • Related Report
      2012 Annual Research Report
  • [Presentation] ナイロンオリゴマー分解酵素の反応機構に対するアミノ酸変異の効果2012

    • Author(s)
      馬場剛史
    • Organizer
      分子科学討論会2012(口頭)
    • Place of Presentation
      東京大学
    • Related Report
      2012 Annual Research Report
  • [Presentation] NylBの反応機構に対するアミノ酸変異導入の効果2012

    • Author(s)
      馬場剛史
    • Organizer
      第64回日本生物工学会大会(口頭)
    • Place of Presentation
      神戸国際会議場
    • Related Report
      2012 Annual Research Report
  • [Presentation] アシル化反応に対するアミノ酸変異の効果2012

    • Author(s)
      馬場剛史
    • Organizer
      第10回京都大学福井謙一記念センターシンポジウム(ポスター)
    • Place of Presentation
      京都大学福井謙一記念センター
    • Related Report
      2012 Annual Research Report
  • [Presentation] Variational Determination of Free Energy in Terms of Cumulant Mechanics2012

    • Author(s)
      Y. Shigeta
    • Organizer
      The XIVth International Congress of Quantum Chemistry (Poster)
    • Place of Presentation
      Boulder, Colorado, USA
    • Related Report
      2012 Annual Research Report
  • [Presentation] キュミュラント変数による変分的自由エネルギー解析2012

    • Author(s)
      重田育照
    • Organizer
      第15回理論化学討論会(口頭)
    • Place of Presentation
      仙台市福祉プラザ
    • Related Report
      2012 Annual Research Report
  • [Presentation] キュミュラント動力学法によるクラスター構造転移の変分的自由エネルギー解析2012

    • Author(s)
      重田育照
    • Organizer
      分子科学討論会2012(口頭)
    • Place of Presentation
      東京大学
    • Related Report
      2012 Annual Research Report
  • [Presentation] pKa estimation of artificial DNA bases and amino acids2012

    • Author(s)
      Yasuteru Shigeta
    • Organizer
      6^<th> ACCMS-VO
    • Place of Presentation
      Institute of Materials Research(宮城県)
    • Related Report
      2011 Annual Research Report
  • [Presentation] QM/MM第一原理分子動力学法によるナイロン工業副産物分解酵素の反応機構の解明2012

    • Author(s)
      神谷克政
    • Organizer
      第67回日本物理学会年次大会
    • Place of Presentation
      関西学院大学(兵庫県)
    • Related Report
      2011 Annual Research Report
  • [Presentation] Siナノ結晶モデルの非線形光学物性に関する理論的研究2012

    • Author(s)
      桑原弘幸
    • Organizer
      第92回日本化学会春期年会
    • Place of Presentation
      慶応大学(東京都)
    • Related Report
      2011 Annual Research Report
  • [Presentation] シトクロムc酸化酵素にみられるCu_A部位の電子構造への配位子効果に関する理論的研究2012

    • Author(s)
      鷹野優
    • Organizer
      第92回日本化学会春期年会
    • Place of Presentation
      慶応大学(東京都)
    • Related Report
      2011 Annual Research Report
  • [Presentation] 官能基の類似性を利用した酸解離定数の新規算出法と応用2012

    • Author(s)
      松井亨
    • Organizer
      第92回日本化学会春期年会
    • Place of Presentation
      慶応大学(東京都)
    • Related Report
      2011 Annual Research Report
  • [Presentation] Structure and Properties of Metal-containing Mismatch DNA Base2011

    • Author(s)
      重田育照
    • Organizer
      The Fifth General Meeting of ACCMS-VO
    • Place of Presentation
      東北大学・金属材料研究所
    • Year and Date
      2011-01-11
    • Related Report
      2010 Annual Research Report
  • [Presentation] First-principle Analyses on Reaction Mechanisms of Enzymes and Related Topics2011

    • Organizer
      International Conference of Computational Methods in Sciences and Engineering 2011
    • Place of Presentation
      Halkidiki, Greece
    • Related Report
      2013 Final Research Report
  • [Presentation] Classical and Quantal Cumulant Dynamics2011

    • Organizer
      16th International Workshop on Quantum Systems in Chemistry and Physics
    • Place of Presentation
      Ishikawa, Japan
    • Related Report
      2013 Final Research Report
  • [Presentation] Classical Cumulant Dynamics2011

    • Organizer
      7th Congress of the International Society for Theoretical Chemical Physics
    • Place of Presentation
      Tokyo, Japan
    • Related Report
      2013 Final Research Report
  • [Presentation] 古典的キュミュラント動力学法2011

    • Author(s)
      重田育照
    • Organizer
      第14回理論化学討論会
    • Place of Presentation
      岡山大学(岡山県)
    • Related Report
      2011 Annual Research Report
  • [Presentation] CAM-B3LYP法によるジアリールエテン誘導体のUV-Visスペクトル計算2011

    • Author(s)
      奥野克樹
    • Organizer
      第14回理論化学討論会
    • Place of Presentation
      岡山大学(岡山県)(ポスター発表)
    • Related Report
      2011 Annual Research Report
  • [Presentation] ナイロン6工業副産物分解酵素の反応機構の第一原理分子動力学法による解析2011

    • Author(s)
      神谷克政
    • Organizer
      第11回日本蛋白質科学会年会
    • Place of Presentation
      ホテル阪急エキスポパーク(大阪府)
    • Related Report
      2011 Annual Research Report
  • [Presentation] Classical Cumulant Dynamics2011

    • Author(s)
      Yasuteru Shigeta
    • Organizer
      7th Congress of the International Society for Theoretical Chemical Physics
    • Place of Presentation
      Waseda University(東京都)(招待講演)
    • Related Report
      2011 Annual Research Report
  • [Presentation] Classical and Quantal Cumulant Dynamics2011

    • Author(s)
      Yasuteru Shigeta
    • Organizer
      16th International Workshop on Quantum Systems in Chemistry and Physics
    • Place of Presentation
      Kanazawa University(石川県)(招待講演)
    • Related Report
      2011 Annual Research Report
  • [Presentation] First Principle Study of the Stability of H Atoms in SiN Layers on MONOS-Type Memories During Program/Erase Operations2011

    • Author(s)
      K.Yamaguchi
    • Organizer
      2011 International Conference on Simulation of Semicon ductor Processes and Devices
    • Place of Presentation
      Hotel Hankyu Expo Park(大阪府)
    • Related Report
      2011 Annual Research Report
  • [Presentation] Experimental and computational studies on mutational effects on nylon-6 byproducts-degrading enzyme2011

    • Author(s)
      Takeshi Baba
    • Organizer
      第49回日本生物物理学会年会
    • Place of Presentation
      兵庫県立大学(兵庫県)
    • Related Report
      2011 Annual Research Report
  • [Presentation] 古典的キュミュラント動力学法によるクラスター構造転移の理論解析2011

    • Author(s)
      重田育照
    • Organizer
      第5回分子科学討論会
    • Place of Presentation
      札幌コンベンションセンター(北海道)
    • Related Report
      2011 Annual Research Report
  • [Presentation] PCM法と有限場法による超分極率の計算手法の開発2011

    • Author(s)
      乾智也
    • Organizer
      第5回分子科学討論会
    • Place of Presentation
      札幌コンベンションセンター(北海道)(ポスター発表)
    • Related Report
      2011 Annual Research Report
  • [Presentation] アミド化合物の酵素合成:高効率触媒の形成要件2011

    • Author(s)
      小林達也
    • Organizer
      第63回日本生物工学会大会
    • Place of Presentation
      東京農工大学(東京都)
    • Related Report
      2011 Annual Research Report
  • [Presentation] ナイロンオリゴマー分解酵素NylBの基質認識機構2011

    • Author(s)
      西口拓紀
    • Organizer
      第63回日本生物工学会大会
    • Place of Presentation
      東京農工大学(東京都)
    • Related Report
      2011 Annual Research Report
  • [Presentation] First principle analyses on reaction mechanisms of enzymes and related topics2011

    • Author(s)
      Yasuteru Shigeta
    • Organizer
      ICCMSE 2011
    • Place of Presentation
      G-Hotels, Thessaloniki, Greece(招待講演)
    • Related Report
      2011 Annual Research Report
  • [Presentation] Structural Feature of Entrance at a Proton Transfer Pathway2011

    • Author(s)
      Yasuteru Shigeta
    • Organizer
      The 14th Asian Workshop on First-Principles Electronic Structure Calculations
    • Place of Presentation
      University of Tokyo(東京都)(ポスター発表)
    • Related Report
      2011 Annual Research Report
  • [Presentation] First-Principles Molecular Dynamics Study on Reaction Mechanisms of Nylon-6 Byproduct-Degrading Enzyme2011

    • Author(s)
      K.Kamiya
    • Organizer
      The 14th Asian Workshop on First-Principles Electronic Structure Calculations
    • Place of Presentation
      University of Tokyo(東京都)(ポスター発表)
    • Related Report
      2011 Annual Research Report
  • [Presentation] Theoretical study on artificial and mismatch DNA bases2010

    • Author(s)
      重田育照
    • Organizer
      Symposium #5, Pacifichem 2010
    • Place of Presentation
      Hawaii, USA(招待講演)
    • Year and Date
      2010-12-19
    • Related Report
      2010 Annual Research Report
  • [Presentation] First-principles Studies of Relationship between Proton Behaviour and Physiological Environments in Proteins2010

    • Author(s)
      神谷克政、重田育照
    • Organizer
      第48回日本生物物理学会年会
    • Place of Presentation
      東北大学
    • Year and Date
      2010-09-22
    • Related Report
      2010 Annual Research Report
  • [Presentation] Molecular dynamics studies on mutational structures of a Nylon-6 by product-degrading enzyme2010

    • Author(s)
      馬場剛史、神谷克政、重田育照、根来誠司
    • Organizer
      第48回日本生物物理学会年会
    • Place of Presentation
      東北大学
    • Year and Date
      2010-09-20
    • Related Report
      2010 Annual Research Report
  • [Presentation] ウラシル類似体の構造変化に関する理論的研究2010

    • Author(s)
      松井亨、重田育照
    • Organizer
      第4回分子科学会
    • Place of Presentation
      大阪大学
    • Year and Date
      2010-09-17
    • Related Report
      2010 Annual Research Report
  • [Presentation] キラル架橋ケテン・オレフィン付加環化の立体選択性の理論解析2010

    • Author(s)
      神谷克政、杉村高志、重田育照
    • Organizer
      第4回分子科学会
    • Place of Presentation
      大阪大学
    • Year and Date
      2010-09-17
    • Related Report
      2010 Annual Research Report
  • [Presentation] 弾性散乱グリーン関数法による電気伝導計算の開殻系への応用2010

    • Author(s)
      中西康之、松井亨、北河康隆、重田育照、齋藤徹、片岡祐介、川上貴資、山口兆、奥村光隆
    • Organizer
      第4回分子科学会
    • Place of Presentation
      大阪大学
    • Year and Date
      2010-09-16
    • Related Report
      2010 Annual Research Report
  • [Presentation] 実空間密度汎関数理論に基づくCar-Parrinello分子動力学法の実装2010

    • Author(s)
      重田育照、小泉健一、神谷克政、岩田潤一、押山淳
    • Organizer
      第4回分子科学会
    • Place of Presentation
      大阪大学
    • Year and Date
      2010-09-16
    • Related Report
      2010 Annual Research Report
  • [Presentation] 分子動力学法によるナイロンオリゴマー分解酵素の分子認識機構の研究2010

    • Author(s)
      馬場剛史、神谷克政、重田育照、根来誠司
    • Organizer
      第4回分子科学会
    • Place of Presentation
      大阪大学
    • Year and Date
      2010-09-15
    • Related Report
      2010 Annual Research Report
  • [Presentation] Analyses of Bio-Molecular Reactions Based on First-Principles Calculations2010

    • Organizer
      Frontier in reaction path theory
    • Place of Presentation
      福井謙一記念研究センター・京都大学
    • Year and Date
      2010-09-12
    • Related Report
      2013 Final Research Report
  • [Presentation] Theoretical study on metal containing artificial DNA bases2010

    • Author(s)
      神谷克政、杉村高志、重田育照
    • Organizer
      15^<th> Quantum Systems in Chemistry and Physics
    • Place of Presentation
      Cambridge, UK
    • Year and Date
      2010-09-02
    • Related Report
      2010 Annual Research Report
  • [Presentation] Differential Activation Entropy as a Stereocontrol Factor in Intramolecular Reaction2010

    • Author(s)
      神谷克政、重田育照、杉村高志
    • Organizer
      The 20th International Conference on Physical Organic Chemistry
    • Place of Presentation
      Busan, Korea
    • Year and Date
      2010-08-27
    • Related Report
      2010 Annual Research Report
  • [Presentation] 蛋白質中のプロトンの挙動と立体構造の相関関係の量子論に基づく解析2010

    • Author(s)
      神谷克政、重田育照
    • Organizer
      第10回日本蛋白質科学会年会
    • Place of Presentation
      札幌コンベンションセンター
    • Year and Date
      2010-06-18
    • Related Report
      2010 Annual Research Report
  • [Presentation] 分子動力学法によるナイロンオリゴマー分解酵素の分子認識機構の研究2010

    • Author(s)
      馬場剛史、神谷克政、重田育照
    • Organizer
      第10回日本蛋白質科学会年会
    • Place of Presentation
      札幌コンベンションセンター
    • Year and Date
      2010-06-17
    • Related Report
      2010 Annual Research Report
  • [Presentation] Theoretical Study on Artificial and Mismatch DNA Bases2010

    • Organizer
      Symposium #5 Pacifichem 2010
    • Place of Presentation
      Hawaii, USA
    • Related Report
      2013 Final Research Report
  • [Presentation] Theoretical Studies on Reaction Mechanism of An Enzyme Cleaving Unnatural Amide Compound

    • Organizer
      Symposium on Molecular Science and Synthesis of Functional Molecules for Next Generation
    • Place of Presentation
      Hiroshima, Japan
    • Related Report
      2013 Final Research Report
  • [Presentation] Quantum chemical studies for estimation of pKa and redox potential

    • Organizer
      World Congress on Petrochemistry and Chemical Engineering
    • Place of Presentation
      San Antonio USA
    • Related Report
      2013 Final Research Report
  • [Presentation] 生体内化学反応解析の基礎 : 化学反応理解の為の古典・統計・量子力学

    • Organizer
      分子研量子化学冬の学校
    • Place of Presentation
      分子科学研究所
    • Related Report
      2013 Final Research Report
  • [Book] "Quantal Cumulant Mechanics as Extended Ehrenfest Theorem", Quantum Mechanics, Chap. 172013

    • Author(s)
      Y. Shigeta
    • Publisher
      InTech open
    • Related Report
      2013 Final Research Report
  • [Book] "Theoretical Studies on Metal-Containing Artificial DNA Bases", Advances in the Theory of Atomic and Molecular Systems, Conceptual and Computational Advances in Quantum Chemistry2012

    • Author(s)
      T. Matsui, H. Miyachi, Y. Shigeta
    • Publisher
      InTech open
    • Related Report
      2013 Final Research Report
  • [Book] Chap. 25 of Advances in the Theory of Atomic and Molecular Systems, Conceptual and Computational Advances in Quantum Chemistry2012

    • Author(s)
      T. Matsui
    • Publisher
      Springer
    • Related Report
      2012 Annual Research Report
  • [Book] Prograess in Theoretical Chemistry and Physics B22 Chap 252011

    • Author(s)
      T.Mastui
    • Total Pages
      28
    • Publisher
      Springer
    • Related Report
      2011 Annual Research Report

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Published: 2010-08-23   Modified: 2019-07-29  

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