"Hands-on" Workshop on Enhanced Sampling and Free-Energy Calculations (3/5, Preferred acceptance for Tokyo Institute of Technology)


Prof. Christophe Chipot
University of Illinois at Urbana-Champaign
Vandoeuvre-les-Nancy cedex, France, and Department of Physics

Tokyo Institute of Technology will host a one-day workshop dedicated to advanced sampling strategies and free-energy calculations, in association with the NIH Center for Macromolecular Modeling and Bioinformatics and the CNRS-University of Illinois at Urbana-Champaign Associated International Laboratory. Attendants of the workshop will be introduced to state-of-the-art simulation techniques aimed at enhancing sampling, identifying reaction paths and determining free-energy changes along them, using the popular programs NAMD and VMD. Particular emphasis will be put on host-guest recognition and association phenomena, notably protein-ligand binding. The workshop is targeted at an intermediate to advanced audience. In a hands-on session participants will be proposed different tutorials covering various aspects of free-energy calculations applied to concrete, practical cases.


DATE March 5th, 2018 (10:00~17:00)
PLACE Tokyo Institute of Technology, Ookayama Campus
Global Scientific Information and Computing Center (GSIC)
MAP http://www.gsic.titech.ac.jp/en/node/193 (Conference room)
PARTICIPANTS 20 persons (free of charge to participate)
ASSISTANT Dr.Kazuhiro Takemura(The University of Tokyo)
ORGANIZER Toshio Watanabe(Tokyo Institute of Technology, Global Scientific Information and Computing Center (GSIC))、Okimasa Okada(Mitsubishi Tanabe Pharma Corporation), Hiromu Egashira(Ono Pharmaceutical Co., Ltd.), Atsushi Midorikawa(World Fusion Co., Ltd)


  1. 9:30 ~ 10:00 Check in
  2. 10:00 ~ 12:00 Lecture
  3. 12:00 ~ 13:00 Break (Lunch will not be provided.)
  4. 13:00 ~ 16:00 Tutorial
  5. 16:00 ~ 17:00 TSUBAME3.0 Tour(in GSIC)

NAMD: http://www.ks.uiuc.edu/Research/namd/

REGISTRATION for guraduate and undergraduate students of Tokyo Institute of Technology:
   Please send an e-mail to GSIC (kyoyo@@gsic) with the subject "Entry for MD hand-on workshop", your name, affiliation and e-mail address.

REGISTRATION for general person:
   Those who wish to participate, As the subject line of the mail as [CBI Workshop] Complete Name, affiliation, e-mail address and please send an e-mail to " seminar(at)cbi-society.org ((at) » @)".