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 …

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 …

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 …

We present Swarm-CG, a versatile software for the automatic iterative parametrization of
bonded parameters in coarse-grained (CG) models, ideal in combination with popular CG …

Optimizing force-field (FF) parameters to perform molecular dynamics (MD) simulations is a
challenging and time-consuming process. We present a novel FF optimization framework …

Though all-atomistic (AA) molecular dynamics (MD) simulations have been effectively
employed to develop structure-to-property relationships in thermal transport phenomena, the …

This contribution reports the molecular-level conformations of the backbone and side chains
of thermosensitive bottlebrush polymers (BBPs) of poly (N-isopropylacrylamide)(PNIPAM) in …

Glass transition temperature, T g, is the key quantity for assessing morphological stability
and molecular ordering of films of organic semiconductors. A reliable prediction of T g from …

We derive a systematic and general method for parameterizing coarse-grained molecular
models consisting of anisotropic particles from fine-grained (eg, all-atom) models for …