Program & Poster

(Last updated: April 23, 2012)

Poster Session

Board Size: 90 (w) × 170 (h) in cm.
Posters can be displayed from 10^th 9:00 and should be removed by 11^th 18:30.
Please display the posters for two days (May 10 and 11^th).
Core time

Odd number: 13:30-15:00 May 10^th
Even number: 13:30-15:00 May 11^th

For Printing (PDF)

Schedule (in preparation)

Conference Schedule (tentative)

May 10 (Thr)

Opening
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
Lunch
13:20-15:00 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
Lunch
13:20-15:00 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
Reception

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
Closing
12:35-	Closing address