A novel methodology is introduced here to generate coarse-grained (CG) representations of
molecular models for simulations. The proposed strategy relies on basic graph-theoretic …

Coarse-grained (CG) molecular dynamics (MD) can simulate systems inaccessible to fine-
grained (FG) MD simulations. A CG simulation decreases the degrees of freedom by …

Coarse-graining (CG) methodologies have been widely used to extend the time and length
scales of computer simulations by averaging over the atomistic details beneath the …

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

Coarse-grained (CG) models of biomolecules have recently attracted considerable interest
because they enable the simulation of complex biological systems on length-scales and …

The increasing interest in the modeling of complex macromolecular systems in recent years
has spurred the development of numerous coarse-graining (CG) techniques. However …

We utilize connections between molecular coarse-graining (CG) approaches and implicit
generative models in machine learning to describe a new framework for systematic …

Low resolution coarse-grained (CG) models enable highly efficient simulations of complex
systems. The interactions in CG models are often iteratively refined over multiple simulations …

Coarse-grained models are a core computational tool in theoretical chemistry and
biophysics. A judicious choice of a coarse-grained model can yield physical insights by …

Development of coarse-grained (CG) molecular dynamics models is often a laborious
process which commonly relies upon approximations to similar models, rather than …