Faculty Information - SAITO Toru |

SAITO Toru

Department / Course

Hiroshima City University Graduate School Graduate School of Information Sciences Major in Biomedical Information Sciences

Hiroshima City University Faculty of Information Sciences Department of Biomedical Information Sciences

Job Associate Professor

Academic conference presentation
2025/04/25	Prediction of Inhibitory Activity of Carbonic Anhydrases Using Free Energy Perturbation Simulations (APATCC11)
2025/04/23	Molecular Simulation and Chemoinformatics Studies on Inhibition Mechanism of Metalloenzymes (APATCC11)
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)