Biomolecular simulation on multiple scales : approaches and challenges

Abstract

Multiscale simulation models that combine classical atomistic and coarse grained levels of resolution have gained popularity in the biomolecular simulation community. While the coarse grained level extends the accessible length and timescales compared to an all-atom model, a systematic link to an atomistic level of resolution allows to maintain information from a more accurate representation. Unfortunately, a loss of representability and transferability is inherent to the process of coarse graining. This means, coarse grained models are by construction limited in the range of state points, system compositions, etc. to which they can be safely applied, and they do not represent all thermodynamic and structural properties of a system equally well. In my talk, I will illustrate a few approaches to parametrize coarse grained simulation models for different biomolecular problems and I will show what type of information can be obtained, for example for the mechanical stability of large protein complexes. I will also discuss methodological challenges that need to be addressed, for example in order to reproduce environment-induced conformational transitions which frequently occur in intrinsically disordered systems upon aggregation or upon interaction with interfaces and surfaces.