理論と実験の協奏による柔らかな分子系の機能の科学-文部科学省科学研究費補助金「新学術領域研究」領域代表者 田原太平 (平成25-29年度) やわぶん

   

9th Workshop

“Computational Methods of Free Energies for Soft Molecular Systems”

【 Date 】 March 16-17, 2015
【 Venue 】 Tohoku University
【 Access 】 http://www.tohoku.ac.jp/japanese/profile/campus/01/aobayama/index.html

March 16, 2015

13:00-16:00 Tetsuya Morishita (AIST)
「LogMFD for sampling rare events and free-energy estimation」

16:00-16:30 Yamamori Yu (Univ. of Tokyo)
「Free Energy Calculation using Multi-Scale simulation method MuSTAR MD」
16:30-17:00 Hideaki Takahashi (Tohoku Univ.)
「Free Energy Analyses of the Electron Density Fluctuation in Solution Using QM/MM-ER Method」
17:00-17:30 Shigehiko Hayashi (Kyoto Univ.)
「Theory and Design Principle of QM/MM Free Energy Geometry Optimization Method」
17:30-18:00 Toshifumi Mori (Inst. Mol. Sci.)
「Integrated Hamiltonian Sampling:
A tool for efficient free energy simulations and conformational sampling」
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March 17, 2015

9:00-12:00 Hiroshi Fujisaki (Nippon Medical School)
「Computational approaches to reaction paths and kinetic rates for biomolecular systems」

13:00-16:00 Takefumi Yamashita (Univ. of Tokyo)
「Recent Development of Binding Free Energy Prediction Methods Applicable to Drug Design」

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