CECAM Tutorial "Atomistic Monte Carlo Simulations of Bio-molecular Systems"

From 24-28 September 2018, JSC will host for the third time the CECAM tutorial "Atomistic Monte Carlo Simulations of Bio-molecular Systems" organized by SimLab Biology at JSC. Participants will be given an in-depth introduction to the theory and practice of Markov chain Monte Carlo (MCMC) methods as applied to atomistic simulations of proteins and other biomolecules. These ensemble methods offer a computationally efficient alternative to molecular dynamics simulations, in particular for studying processes with long time scales such as protein folding and peptide aggregation.

In contrast to the numerous training courses available for molecular dynamics, students rarely experience useful exposure to Monte Carlo (MC) techniques. CECAM (Centre Européen de Calcul Atomique et Moléculaire) is funding this five-day tutorial for the third time to fill this gap. The open-source protein folding and aggregation package ProFASi developed at SimLab Biology will be used as a demonstration tool for the highly transferable MC techniques. Participants will have access to JURECA for realistic tests of advanced parallel simulation techniques such as replica exchange MC or Wang-Landau. A particular focus of the course is the analysis and interpretation of MCMC simulations. Places are still available for interested researchers, who will find detailed information about the tutorial content on the web page for the CECAM school: http://www.cecam.org/workshop-1601.html.

Contact: Dr. Sandipan Mohanty, s.mohanty@fz-juelich.de

from JSC News No. 259, 8 August 2018