Heidelberg University

Biomolecular Simulation

Rebecca Wade, HITS/ZMBH and Frauke Gräter, HITS/IWR

Abstract:

Computer simulation has become an essential technique in the molecular biophysicist's arsenal. Its importance is underscored by the award of the 2013 Nobel Prize in Chemistry to Martin Karplus, Michael Levitt and Arieh Warshel "for the development of multiscale models for complex chemical systems". In this course, you will learn about key methods to simulate protein molecules, the workhorses of any organism, and how such methods are applied to solve current research questions. The course will begin with an introduction that will include an overview of the essential facts about proteins that you will need to follow the course. Topics covered will include force fields, classical molecular dynamics simulation, Brownian dynamics simulation and continuum methods.