Program & Poster

(Last updated: April 23, 2012)

Poster Session

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Conference Schedule (tentative)

May 10 (Thr)

9:00- Opening address
Session I: Quantum Chemistry of Reacting Systems
Chair: Koji Yasuda
9:30-10:05 σ Bond Cleavages in the Coordination Sphere of Transition Metals
Nobuaki Koga, Nagoya University
10:05-10:40 Development of Metal-Catalyzed C–C Bond Forming Reactions: An example of interplay of computational modeling and experiment
Masaharu Nakamura, Kyoto University
Coffee Break
11:00-11:35 Application of Transferable and Additive Quantum Chemical Properties to Chemical Reactivity
Cherumuttathu H. Suresh, National Institute for Interdisciplinary Science and Technology
11:35-12:10 Autocatalytic Networks of Chemical Reaction Processes in High-temperature Materials Science
Stephan Irle, Nagoya University
Poster Session
Coffee Break
Session II: Computational Biophysics and Biochemistry: Part 1
Chair: Takahisa Yamato
15:10-15:45 Recent Advances on Computational Studies of Mechanistic Insight into Prostaglandin Synthases
Seiji Mori, Ibaraki University
15:45-16:20 Biologically Important Protein Reaction Dynamics
Masahide Terazima, Kyoto University
Coffee Break
16:40-17:15 Dynamics of Methionine Ligand Rebinding in Cytochrome c
John E. Straub, Boston University
17:15-17:35 Theoretical Study on the Incipient Relaxation Process of Photolyzed Carbonmonoxy Myoglobin by Perturbation Ensemble Molecular Dynamics Method
Masayoshi Takayanagi, Nagoya University

May 11 (Fri)

Session III: Computational Biophysics and Biochemistry: Part 2
Chair: Ikuo Kurisaki
9:00-9:35 Space-Time Characteristics of the Protein Thermodynamic Quantities under the Cytoplasmic Condition of Extremophiles: Kirkwood-Buff Approach on the Preferential Hydration, Partial Molar Volume, and Transfer Free Energy
Isseki Yu, Aoyama Gakuin University
9:35-10:10 Static and Dynamical Pictures of Protein Hydration - To Understand Why Water Is Indispensable for Structures and Functions of Proteins -
Masayoshi Nakasako, Keio University
Coffee Break
Session III
Chair: Pornpan Pungpo
10:30-11:05 Solvent and Counterion Effects on the Absorption and Emission Spectra of a Model of the Rhodopsin Chromophore
Manuel Angel Aguilar, University of Extremadura
11:05-11:40 QM/MM Investigation on the Enzymatic Reaction of HIV-1 Reverse Transcriptase
Supa Hannongbua, Kasetsart University
11:40-12:15 Quantum Chemical Study for Condensed-phase System Based on the Fragment Molecular Orbital Method: Applications to Geometry Optimization and Molecular Dynamics Simulation
Takeshi Ishikawa, Gifu University
Poster Session
Coffee Break
Session IV: Quantum Chemistry of Biomacromolecules
Chair: Susumu Okazaki
15:10-15:55 Calculations of Binding Free Energy Between Protein and Ligand Using the Fragment Molecular Orbital Method
Kazuo Kitaura, Kobe University
Session V: Computational Chemistry of Condensed-phase Reacting Systems: Part 1
Chair: Yuko Okamoto
16:15-16:50 Electronic Excited States in Solution: An Averaged QM/MM Treatment
Ignacio Fdez. Galván, University of Extremadura
16:50-17:25 Extended Concept of Solvation toward Unified Understandings of Molecular Binding in Weakly Ordered Systems
Nobuyuki Matubayasi, Kyoto University
17:25-18:00 Chemical Reactivity at the Air/Water Interface: Insights from QM/MM Molecular Dynamics Simulations
Manuel F. Ruiz-López, Nancy University

May 12 (Sat)

Session VI: Computational Chemistry of Condensed-phase Reacting Systems: Part 2
Chair: Norifumi Yamamoto
9:30-9:50 Theoretical Study on Hydration Structure and Charge Distribution of Zwitterionic Glycine in Aqueous Solution via the Number-Adaptive Multiscale QM/MM-MD Method
Norio Takenaka, Nagoya University
9:50-10:25 Computational Approach to the Optimization Method of the Reaction Pathway on the Free Energy Surface
Toshio Asada, Osaka Prefecture University
10:25-11:00 Developments and Applications of QM/MM Free Energy Simulations of Important Biochemical Processes
Hao Hu, The University of Hong Kong
Coffee Break
Session VI
Chair: Atsushi Yamada
11:20-11:55 Molecular Dynamics Simulation Study of Electronic Excited States of Transition Metal Complexes in Aqueous Solution
Satoru Iuchi, Nagoya University
11:55-12:15 An Efficient Ewald Method for First-Principles QM/MM Calculations
Kenta Yamada, Nagoya University
12:15-12:35 Reaction Path Tracing via Free Energy Gradient Method for Ammonia Ionization Process in Aqueous Solution
Yoshiyuki Koyano, Nagoya University
12:35- Closing address