The traditional computational modeling of protein structure, dynamics, and interactions
remains difficult for many protein systems. It is mostly due to the size of protein …

Classical dynamical density functional theory (DDFT) is one of the cornerstones of modern
statistical mechanics. It is an extension of the highly successful method of classical density …

Amyloids, fibrillar assembly of (poly) peptide chains, are associated with neurodegenerative
illnesses such as Alzheimer's and Parkinson's diseases, for which there are no cures. The …

The plasma membrane, which encapsulates human cells, is composed of a complex mixture
of lipids and embedded proteins. Emerging knowledge points towards the lipids as having a …

RNA is a large group of functionally important biomacromolecules. In striking analogy to
proteins, the function of RNA depends on its structure and dynamics, which in turn is …

Large-scale conformational changes are essential to link protein structures with their
function at the cell and organism scale, but have been elusive both experimentally and …

Interdependence across time and length scales is common in biology, where atomic
interactions can impact larger-scale phenomenon. Such dependence is especially true for a …

Atomistic resolution is the standard for high-resolution biomolecular structures, but
experimental structural data are often at lower resolution. Coarse-grained models are also …

Conspectus Due to hierarchic nature of biomolecular systems, their computational modeling
calls for multiscale approaches, in which coarse-grained (CG) simulations are used to …

While structures and reactivities of many small molecules can be computed efficiently and
accurately using quantum chemical methods, heuristic approaches remain essential for …