This workshop will focus on current problems in computational bio-physics, in particular problems that can only be addressed within a multiscale approach. An important example is the understanding and simulation of protein folding. MD or KMC simulations that include every atom give the most detailed information and are often used, but are limited to the picosecond scale. An important issue is the development of reliable effective potentials and force fields. Coarse-graining can be introduced by reducing the problem to fewer (larger) building blocks (such as peptide units), so that such simulations can be performed more efficiently and on larger time scale. Another approach is to employ continuum models, where the parameters are obtained from the microscopic approaches, and the time evolution of proteins can be tracked with state-of-the art methods for moving fronts and boundaries (such as the level set method). This is also relevant for problems like DNA stretching, where one needs to understand the extent to which continuum elasticity theory can be used to describe the mechanical response of nano-objects measured using e.g. atomic force microscopes. It is the goal of this workshop to bring together researchers from different communities with expertise in different modeling techniques to understand how to address multiscale problems in computational bio-physics.
Cecilia Clementi, Chair
(Rice University, Chemistry)
Joel Ireta (Fritz-Haber-Institut der Max-Planck-Gesellschaft)