Over the last few years, coarse-grained molecular dynamics has emerged as a way to model
large and complex systems in an efficient and inexpensive manner due to its lowered …

Polymers can be theoretically and computationally described by models pertaining to
different length scales and corresponding time scales. These models have traditionally been …

We demonstrate how an iterative method for potential inversion from distribution functions
developed for simple liquid systems can be generalized to polymer systems. It uses the …

A new approach is presented for obtaining coarse-grained (CG) force fields from fully
atomistic molecular dynamics (MD) trajectories. The method is demonstrated by applying it …

Polymeric materials display distinguished characteristics which stem from the interplay of
phenomena at various length and time scales. Further development of polymer systems …

Exploring recent developments in the field, Coarse-Graining of Condensed Phase and
Biomolecular Systems examines systematic ways of constructing coarse-grained …

A methodology is described to systematically derive coarse-grained (CG) force fields for
molecular liquids from the underlying atomistic-scale forces. The coarse graining of an …

An operational procedure is presented to compute explicitly the different terms in the
generalized Langevin equation (GLE) for a few relevant variables obtained within Mori …

Natural rubber (NR), containing nonrubber constituents such as proteins, exhibits
exceptional characteristics including high toughness, tear resistance, and wet skid …

The mechanical and physical properties of polymeric materials originate from the interplay of
phenomena at different spatial and temporal scales. As such, it is necessary to adopt …