To fill the gap between accurate (and expensive) ab initio calculations and efficient atomistic
simulations based on empirical interatomic potentials, a new class of descriptions of atomic …

Preserving the correct dynamics at the coarse-grained (CG) level is a pressing problem in
the development of systematic CG models in soft matter simulation. Starting from the seminal …

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 …

Polymer materials are multiscale systems by definition. Already the description of a single
macromolecule involves a multitude of scales, and cooperative processes in polymer …

For the simulations of polymeric systems, coarse‐grained (CG) molecular dynamics
simulations are computationally demanding not only because of their high computational …

We introduce a method to accurately and efficiently estimate the effective dynamics of
collective variables in molecular simulations. Such reduced dynamics play an essential role …

Molecular dynamics (MD) simulations based on coarse-grained (CG) particle models of
molecular liquids generally predict accelerated dynamics and misrepresent the time scales …

To fill the gap between accurate (and expensive) ab initio calculations and efficient atomistic
simulations based on empirical interatomic potentials, a new class of descriptions of atomic …

The development of shampoo and cleansing formulations in cosmetics is at a crossroads
due to consumer demands for better performing, more natural products and also the strong …

The underdamped, non-linear, generalized Langevin equation is widely used to model
coarse-grained dynamics of soft and biological materials. By means of a projection operator …