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 …

How are water's material properties encoded within the structure of the water molecule? This
is pertinent to understanding Earth's living systems, its materials, its geochemistry and …

By focusing on essential features, while averaging over less important details, coarse-
grained (CG) models provide significant computational and conceptual advantages with …

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

The ability to generate accurate coarse-grained models from reference fully atomic (or
otherwise “first-principles”) ones has become an important component in modeling the …

Coarse-grained (CG) models have proven to be very effective tools in the study of
phenomena or systems involving large time-and length-scales. By decreasing the degrees …

By eliminating unnecessary degrees of freedom, coarse-grained (CG) models tremendously
facilitate numerical calculations and theoretical analyses of complex phenomena. However …

The molecular events that permit the spike glycoprotein of severe acute respiratory
syndrome coronavirus 2 (SARS-CoV-2) to bind and enter cells are important to understand …

After nearly 30 years of research on the hydrophobic interaction, the search for the
hydrophobic force law is still continuing. Indeed, there are more questions than answers …