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 …

This article reviews recent developments and applications in the area of computational
electrochemistry. Our focus is on predicting the reduction potentials of electron transfer and …

Molecular modeling and simulations are invaluable tools for the polymer science and
engineering community. These computational approaches enable predictions and provide …

Polymeric materials display distinguished characteristics which stem from the interplay of
phenomena at various length and time scales. Further development of polymer systems …

Classical atomistic simulations, also known as molecular mechanics simulations, use simple
potential-energy functions to model molecular systems at the atomic level. In this …

So-called coarse-grained models are a popular type of model for accessing long time scales
in simulations of biomolecular processes. Such models are coarse-grained with respect to …

Adaptive resolution schemes allow the simulation of a molecular fluid treating
simultaneously different subregions of the system at different levels of resolution. In this work …

Computational modelling techniques are now widely employed in materials science, due to
recent advances in computing power and simulation methodologies, since they can enable …

For simulation studies of (macro) molecular liquids it would be of significant interest to be
able to adjust or increase the level of resolution within one region of space, while allowing …

Highlights•Coarse graining allows to model multi-protein aggregates of very large
scale.•Knowledge-based approaches promise to improve protein–protein interface …