By focusing on essential features, while averaging over less important details, coarse-
grained (CG) models provide significant computational and conceptual advantages with …

Modern drug discovery is characterized by the production of vast quantities of compounds
and the need to examine these huge libraries in short periods of time. The need to store …

Motivation Protein contacts contain key information for the understanding of protein structure
and function and thus, contact prediction from sequence is an important problem. Recently …

The 2019 novel coronavirus (SARS-CoV-2) epidemic, which was first reported in December
2019 in Wuhan, China, was declared a pandemic by the World Health Organization in …

Protein structures in the Protein Data Bank provide a wealth of data about the interactions
that determine the native states of proteins. Using the probability theory, we derive an atomic …

Motivation: Recent developments of statistical techniques to infer direct evolutionary
couplings between residue pairs have rendered covariation-based contact prediction a …

Motivation Accurate prediction of a protein contact map depends greatly on capturing as
much contextual information as possible from surrounding residues for a target residue pair …

Motivation. Predicting the native state of a protein has long been considered a gateway
problem for understanding protein folding. Recent advances in structural modeling driven by …

The presence of macromolecules in cells geometrically restricts the available space for
poplypeptide chains. To study the effects of macromolecular crowding on folding …

Intrinsically disordered proteins (IDPs) lack well-defined three-dimensional structures, thus
challenging the archetypal notion of structure–function relationships. Determining the …