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 …

The cellular membrane constitutes one of the most fundamental compartments of a living
cell, where key processes such as selective transport of material and exchange of …

A generalized understanding of protein dynamics is an unsolved scientific problem, the
solution of which is critical to the interpretation of the structure-function relationships that …

Classical simulations of protein flexibility remain computationally expensive, especially for
large proteins. A few years ago, we developed a fast method for predicting protein structure …

The molecular details involved in the folding, dynamics, organization, and interaction of
proteins with other molecules are often difficult to assess by experimental techniques …

Coarse graining enables the investigation of molecular dynamics for larger systems and at
longer timescales than is possible at an atomic resolution. However, a coarse graining …

Molecular Dynamics (MD) Simulations is increasingly used as a powerful tool to study
protein structure-related questions. Starting from the early simulation study on the …

RNA molecules play fundamental roles in cellular processes. Their function and interactions
with other biomolecules are dependent on the ability to form complex three-dimensional …

Protein–peptide interactions play a key role in cell functions. Their structural
characterization, though challenging, is important for the discovery of new drugs. The CABS …

Exploring recent developments in the field, Coarse-Graining of Condensed Phase and
Biomolecular Systems examines systematic ways of constructing coarse-grained …