Systematic Coarse-Graining of Peptides to Understand their Effective Molecular Interactions

The process of building reliable coarse-grained models is a major challenge for both theory and simulation. Force matching is a systematic method to produce quantitatively accurate coarse-grained potentials from atomistic simulation data. This method provides a sound theoretical background that can also be used to gain deeper insight into the system under examination. In this way, force matching can be employed as a tool for analysis. Application to a simple biological molecule will be described in order to gain a better understanding of the effective forces acting on the system.