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 …

Artificial intelligence (AI) based approaches are beginning to impact several domains of
human life, science and technology. Polymer informatics is one such domain where AI and …

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 …

Coarse‐grained (CG) modeling is an invaluable tool for the study of polymers and other soft
matter systems due to the span of spatiotemporal scales that typify their physics and …

Abstract Active matter, responsive (“smart”) materials and materials under time-dependent
load are systems out of thermal equilibrium. To construct coarse-grained models for such …

Coarse-grained molecular dynamics provides a means for simulating the assembly and
interactions of macromolecular complexes at a reduced level of representation, thereby …

Computing properties of molecular systems rely on estimating expectations of the
(unnormalized) Boltzmann distribution. Molecular dynamics (MD) is a broadly adopted …

Protein thermodynamics is intimately tied to biological function and can enable processes
such as signal transduction, enzyme catalysis, and molecular recognition. The relative free …

Coarse-grained molecular models of proteins permit access to length and time scales
unattainable by all-atom models and the simulation of processes that occur on long time …