Academic conference presentation
2022/09/26
Computational Approach towards Binuclear Metal Centers in Proteins
(JSCC 72nd Annual Symposium)
2022/08/24
Singlet O2 Oxidation Dynamics of 8-Bromoguanine Radical Cations using Guided-Ion-Beam Tandem Mass Spectrometry
(ACS Fall 2022)
2022/06/08
Evaluation of Free Energy Profiles for Reactions Catalyzed by Metalloproteins
2019/12/12
Benchmark Study on Bond Dissociation Energies for Large Systems
(MRM2019)
2019/04/27
Semiempirical Quantum Chemical Calculations on Quasi-Degenerate Systems
(Symposium on Electronic Structure and Dynamics of Complex Systems)
2019/02/18
Molecular dynamics study of structural fluctuations in CDR-H3 of anti-HIV antibodies PG9 and PG16
(The 59th Sanibel Symposium)
2019/02/18
Quantitative Assessment of Reparameterized PM6 (rPM6) for Hydrogen Atom Transfer Reactions
(The 59th Sanibel Symposium)
2018/12/03
Molecular dynamics study of structural fluctuations in CDR-H3 of anti-HIV antibodies PG9 and PG16
(the Asian Biophysics Association and Australian Society for Biophysics)
2018/10/30
Applications of rPM6 to Catalytic Oxidation Reactions
(International Congress on Pure & Applied Chemistry Langkawi)
2018/09/15
Molecular dynamics study of structural changes in CDR-H3 of anti-HIV antibodies PG9 and PG16
2018/08/02
Transition State Search Using rPM6 Method: Applications to Oxidation Reactions Catalyzed by Transition Metal Complexes
(The 43rd International Conference on Coordination Chemistry (ICCC2018))
2018/03/23
Aliphatic C–H Bond Activation by a Bis(µ-oxido)dinickel(III) Complex
(The 98th CSJ Annual Meeting)
2018/03/23
Reaction Mechanism of Aromatic Oxidation Reactions by a Bis(µ-oxido)dinickel(III) Complex
(The 98th CSJ Annual Meeting)
2018/03/20
Applications of the semi-empirical rPM6 method to chemical reactions catalyzed by transition metal containing complexes.
(The 98th CSJ Annual Meeting)
2017/10/02
Elucidation of Structure–Function Relationship of Biological Active Sites and New Material Design by Molecular Simulation
(Swedish-Japanese Workshop on Nano-Structure Science by Novel Light Sources)
2017/10/02
Molecular dynamics study of mutation effects on the neutralizing ability in CDR-H3 of an anti-HIV antibody PG16
(Swedish-Japanese Workshop on Nano-Structure Science by Novel Light Sources)
2017/09/20
Molecular dynamics study of mutation effects on the neutralizing ability in CDR-H3 of an anti-HIV antibody PG16
(第55回日本生物物理学会年会)
2017/08/29
Reparameterization of PM6 Parameters for Manganese and Applications to Binuclear Manganese Complexes
(WATOC 2017)
2017/07/08
Towards in silico design of biomimetic complexes
(Mini-symposium on interplay between experimental coordination chemistry and theoretical coordination chemistry)
2017/03/16
Modification of Semiempirical Molecular Orbital Theory for Computing Diradical Species
(The 97th CSJ Annual Meeting)
2017/02/20
Molecular dynamics study of the structural stability of CDR-H3 of anti-HIV neutralizing antibody PG16
(The 57th Sanibel Symposium)
2017/02/20
Reparameterization of PM6 Applied to Through-bond and Through-space Magnetic Interactions
(The 57th Sanibel Symposium)
2016/11/06
Development and Applications of Theoretical Method for Chemical Reactions Involving Open-shell Molecules
(CSJ West Japan Chemistry Forum 2016 in Kagawa)
2016/11/06
Molecular dynamics study of the structural rigidity of CDR-H3 of anti-HIV neutralizing antibody PG16
(CSJ West Japan Chemistry Forum 2016 in Kagawa)
2016/09/06
ab initio Computations of Effective Exchange Integrals for Metallocene-TCNE,TCNQ Complex : Extention to DMRG-CASCI Method
(ICMM 2016)
2016/09/06
Assessment and Modification of Semi-empirical Molecular Orbital Theory for Describing Organic Radical Systems
(ICMM 2016)
2016/09/06
Density Functional Study of Relation between Protonation Mode, Magnetism and Reactivity of Dinuclear Manganese Complexes
(ICMM 2016)
2016/09/06
Quantum Mechanics Calculation on Synthetic Model of Copper-Containing Dioxygenase
(ICMM 2016)
2016/09/06
UNO(ULO) DMRG Calculations of Effective Exchange Integrals for Exchange-Coupled Systems
(ICMM 2016)
2015/12/18
Computational study of effect of different metal ions on dioxygenase
(Pacifichem 2015)
2015/02/16
QM/MM Study of the Hydrolysis of Arginine Catalyzed by Arginase
(55th Sanibel Symposium)
2014/11/19
QM-only and QM/MM Studies of Electronic Structure and Dioxygen Binding in Hemocyanin
(iSIMSC)
2013/09
Analytical Energy Gradient for Spin Projection Energy
(48th Symposium on Theoretical Chemistry)
2011/09
Combination of spin-restricted and spin-projected calculations for a geometry optimization of large biradical systems
(The Seventh Congress of the International Society for Theoretical Chemical Physics (ISTCP-VII))
2011/09
Theoretical study of [2+2] cycloaddition of cyclopentyne and ehtylene: multireference and broken-symmetry approach
(The Seventh Congress of the International Society for Theoretical Chemical Physics (ISTCP-VII))
2011/07
Broken-symmetry natural orbital based Mk-MRCC approach to the binuclear copper (II) compounds
(11th International Symposium on Activation of Dioxygen and Homogeneous Catalytic Oxidation)
2011/02
Theory of Chemical Bonds in Matalloenzymes XVIII. Local Singlet and Local Triplet Diradical Mechanisms of O2 Binding in Dioxygenase
(51st Sanibel Symposium)
2010/12
AP-UCC and AP-UBD studies on the [3+2] cycloaddition reaction
(Pacifichem 2010)
2010/06
Theoretical studies on the electronic structures of the active site of the sMMO. Comparison with a biomimetic model
(5th International Symposium on Macrocyclic and Supramolecular Chemistry)
2010/06
Theoretical studies on the structural and magnetic property of Arginase active site
(5th International Symposium on Macrocyclic and Supramolecular Chemistry)
2010/05
MkMRCC, APUCC, APUBD calculations of didehydronated species: Comparison among calculated through-bond effective exchange integrals for diradicals
(Molecular Quantum Mechanics 2010)
2010/02
Theory of Chemical Bonds in Metalloenzymes XIV. Local Singlet and Local Triplet Diradical Mechanisms of Hydroxylation of Methane with Methane Monooxygenase and Related Species
(50th Sanibel Symposium)
2009/09
Theoretical studies on the effect of pi-pi stacking on the Cu2O2 core in the active site of oxyhemocyanin
(13th International Conference on Density Functional Theory and its Applications)
2009/09
Theoretical study on the electronic conductivity of modified artificial Metal-DNA using Salen
(13th International Conference on Density Functional Theory and its Applications)
2009/02
Theoretical studies on chemical bonding between Cu(II) and oxygen molecule in type 3 copper proteins
(49th Sanibel Symposium)
2007/07
Theoretical studies on the structural and magnetic properties of Urease active site
(1st Asian Conference on Coordination Chemistry)