CECAM School “Atomistic Monte Carlo Simulations of Bio-molecular Systems”

From 12 to 16 September 2022, JSC will host the CECAM school “Atomistic Monte Carlo Simulations of Bio-molecular Systems” organized by the Simulation and Data Laboratory (SDL) Biology. 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 gain useful exposure to Monte Carlo (MC) techniques. CECAM (Centre Européen de Calcul Atomique et Moléculaire) is funding this five-day tutorial for the fourth time to address this very issue. The open-source protein folding and aggregation package ProFASi developed at the SDL Biology will be used as a demonstration tool for the highly transferable MC techniques.

Participants will have access to JSC’s supercomputers 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. The school will take place online and places are still available for any interested researchers. Detailed information about the tutorial content can be found on the CECAM school web page.

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

from JSC News No. 290, 8 August 2022