Analysis of mapping atomic models to coarse-grained resolution.

Low-resolution coarse-grained (CG) models provide significant computational and conceptual advantages for simulating soft materials. However, the properties of CG models depend quite sensitively upon the mapping, M, that maps each atomic configuration, r, to a CG configuration, R. In particular, M determines how the configurational information of the atomic model is partitioned between the mapped ensemble of CG configurations and the lost ensemble of atomic configurations that map to each R.

Rigorous Progress in Coarse-Graining.

Low-resolution coarse-grained (CG) models provide remarkable computational and conceptual advantages for simulating soft materials. In principle, bottom-up CG models can reproduce all structural and thermodynamic properties of atomically detailed models that can be observed at the resolution of the CG model. This review discusses recent progress in developing theory and computational methods for achieving this promise.

Surveying the energy landscape of coarse-grained mappings.

Simulations of soft materials often adopt low-resolution coarse-grained (CG) models. However, the CG representation is not unique and its impact upon simulated properties is poorly understood. In this work, we investigate the space of CG representations for ubiquitin, which is a typical globular protein with 72 amino acids.

Insight into the Density-Dependence of Pair Potentials for Predictive Coarse-Grained Models.

We investigate the temperature- and density-dependence of effective pair potentials for 1-site coarse-grained (CG) models of two industrial solvents, 1,4-dioxane and tetrahydrofuran. We observe that the calculated pair potentials are much more sensitive to density than to temperature. The generalized-Yvon-Born-Green framework reveals that this striking density-dependence reflects corresponding variations in the many-body correlations that determine the environment-mediated indirect contribution to the pair mean force.