"Hands-on" Workshop on Enhanced Sampling and Free-Energy Calculations at Tokyo Institute of Technology

Tokyo Institute of Technology, Ookayama Campus Global Scientific Information and Computing Center (GSIC)
March 5, 2018

 Tokyo Institute of Technology hosted 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 were 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 was 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.