Highlights•Coarse-grained models are reduced representations of all-atom models that aim
to retain the essential molecular aspects for the system of interest.•Coarse-grained …

The ever increasing computer power, together with the improved accuracy of atomistic force
fields, enables researchers to investigate biological systems at the molecular level with …

We provide an overview of the Adaptive Resolution Simulation method (AdResS) based on
discussing its basic principles and presenting its current numerical and theoretical …

Molecular simulation is a scientific tool used in many fields including material science and
biology. This requires constant development and enhancement of algorithms within …

This article aims to stimulate research on non‐equilibrium macromolecular systems, as
nowadays a large toolbox to synthesize tailored macromolecules is available. A large variety …

Once materials come into contact with a biological fluid containing proteins, proteins are
generally—whether desired or not—attracted by the material's surface and adsorb onto it …

In recent years, a few multiple-resolution modeling strategies have been proposed, in which
functionally relevant parts of a biomolecule are described with atomistic resolution, with the …

Molecular dynamics (MD) has become one of the most powerful tools of investigation in soft
matter. Despite such success, simulations of large molecular environments are mostly run …

Molecular docking remains an indispensable tool in computational biology and structure-
based drug discovery. However, the correct prediction of binding poses remains a major …

The composition and electrolyte concentration of the aqueous bathing environment have
important consequences for many biological processes and can profoundly affect the …