Coarse-grained modeling for macromolecular chemistry

Abstract

The physical phenomena and properties of macromolecules such as polymers or biological materials cover a wide range of length and time scales: from Ångströms and subpicoseconds to millimeters and minutes. Multiscale simulation methods link different computer simulation approaches, which cover these scales and the respective levels of resolution. Different simulation methods that bridge the atomistic description of the system to a coarser level have been developed in order to reach the mesoscopic time and length scales important for many material properties. Here, we give a short introduction to multiscale simulation approaches in macromolecular chemistry. Then, we review the coarse-grained simulation models developed to drive a simple model from a more detailed one. Some different methodological aspects such as time scale and dynamics in coarse-grained simulations and several typical problems are briefly addressed, finishing with a look at future challenges.