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

Cell membranes contain a large variety of lipid types and are crowded with proteins,
endowing them with the plasticity needed to fulfill their key roles in cell functioning. The …

Atomistic or ab initio molecular dynamics simulations are widely used to predict
thermodynamics and kinetics and relate them to molecular structure. A common approach to …

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 …

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

Navigating chemical space for organic photovoltaics (OPVs) is in high demand for further
increasing the device efficiency, which can be accelerated through virtual screening of a …

Hydrogen gas (H2) is a clean and renewable energy source, but the lack of efficient and cost-
effective storage materials is a challenge to its widespread use. Metal–organic frameworks …

With a wide range of applications, from energy and environmental engineering, such as in
gas separations and water purification, to biomedical engineering and packaging, glassy …

Coarse-grained force fields (CG FFs) such as the Martini model entail a predefined, fixed set
of Lennard-Jones parameters (building blocks) to model virtually all possible nonbonded …