As part of the initiative to prepare future generations of scientists to take advantage of new computer modeling methodology, the CMTS hosted a hands-on workshop on multiscale theory and simulation, from June 17-19, 2013. Forty graduate students and post-doctoral scholars from all over the United States, attended this workshop. Novel concepts in multiscale theory and simulation were introduced during lecture sessions and students we able to test these computational tools individually during tutorial session.
Coarse-grained modeling is becoming an increasingly important tool for theoretical chemists. In this hands-on workshop, meant for advanced graduate students and postdoctoral scholars in molecular simulation, we describe how to implement systematic approaches for developing coarse-grained representations from more detailed ones that are based on first principles.
The goal of the workshop is to explore physical models and computational approaches used for the simulation of biological systems and the investigation of their function from the atomic to the cellular scale. The course covers Coarse-graining, Multiscale Rare Event Sampling, Markov State Models, Implicit Solvent Models and Electron density fitting. Relevant physical concepts, mathematical techniques and computational methods used in molecular dynamics simulations were introduced.