The development of systematic (rigorous) coarse-grained mesoscopic models for complex molecular systems is an intense research area. Here we first give an overview of methods for obtaining optimal parametrized coarse-grained models, starting from detailed atomistic representation for high dimensional molecular systems. Different methods are described based on (a) structural properties (inverse Boltzmann approaches), (b) forces (force matching), and (c) path-space information (relative entropy). Next, we present a detailed investigation concerning the application of these methods in systems under equilibrium and non-equilibrium conditions. Finally, we present results from the application of these methods to model molecular systems.
|Original language||English (US)|
|Title of host publication||Proceedings of the 2nd International Conference on Uncertainty Quantification in Computational Sciences and Engineering (UNCECOMP 2017)|
|Number of pages||12|
|State||Published - Oct 3 2017|