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 …

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 …

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

Deep eutectic solvents (DESs) are one of the most rapidly evolving types of solvents,
appearing in a broad range of applications, such as nanotechnology, electrochemistry …

Molecular dynamics simulations provide theoretical insight into the microscopic behavior of
condensed-phase materials and, as a predictive tool, enable computational design of new …

We hereby introduce a new hybrid thermodynamic-structural approach to the coarse-
graining of polymers. The new model is developed within the framework of the MARTINI …

We introduce a computational framework that is able to describe general many-body coarse-
grained (CG) interactions of molecules and use it to model the free energy surface of …

In coarse-grained (CG) models where certain fine-grained (FG, ie, atomistic resolution)
observables are not directly represented, one can nonetheless identify indirect the CG …