Large-scale computational molecular models provide scientists a means to investigate the
effect of microscopic details on emergent mesoscopic behavior. Elucidating the relationship …

By averaging over atomic details, coarse-grained (CG) models provide profound
computational and conceptual advantages for studying soft materials. In particular, bottom …

Coarse-grained (CG) molecular simulations have become a standard tool to study molecular
processes on time and length scales inaccessible to all-atom simulations. Parametrizing CG …

Coarse-grained (CG) models parametrized using atomistic reference data, ie,“bottom up”
CG models, have proven useful in the study of biomolecules and other soft matter. However …

Despite the high fidelity of bottom-up coarse-grained (CG) approaches to recapitulate the
structural correlations in atomistic simulations, the general use of bottom-up CG methods is …

The ever increasing computer power, together with the improved accuracy of atomistic force
fields, enables researchers to investigate biological systems at the molecular level with …

Low-resolution coarse-grained (CG) models provide remarkable computational and
conceptual advantages for simulating soft materials. In principle, bottom-up CG models can …

Recent coarse-grained (CG) models have often supplemented conventional pair potentials
with potentials that depend upon the local density around each particle. In this work, we …

A number of studies have constructed coarse-grained (CG) models of water to understand
its anomalous properties. Most of these properties emerge at low temperatures, and an …

Molecular dynamics simulations often adopt coarse-grained (CG) models to investigate
length-and time-scales that cannot be effectively addressed with atomically detailed models …