Protein–protein interactions form central elements of almost all cellular processes.
Knowledge of the structure of protein–protein complexes but also of the binding affinity is of …

Mutations are at the root of many human diseases. Still, we largely do not exactly
understand how they trigger pathogenesis. One, more recent, hypothesis has been that they …

Abstract Three-dimensional (3D) structures of protein complexes provide fundamental
information to decipher biological processes at the molecular scale. The vast amount of …

Predicting the structure and thermodynamics of protein–protein interactions (PPIs) are key to
a proper understanding and modulation of their function. Since experimental methods might …

What are the molecular determinants of protein–protein binding affinity and whether they are
similar to those regulating fold stability are two major questions of molecular biology, whose …

Intrinsically disordered proteins (IDPs) populate a range of conformations that are best
described by a heterogeneous ensemble. Grouping an IDP ensemble into “structurally …

Drug discovery, which aids to identify potential novel treatments, entails a broad range of
fields of science, including chemistry, pharmacology, and biology. In the early stages of drug …

Background: Calculation of ligand-binding affinity is an open problem in computational
medicinal chemistry. The ability to computationally predict affinities has a beneficial impact …

Metal-organic frameworks (MOFs) have been broadly applied to sample preparation which
is an essential step in proteomics research. Their large surface area provides abundant …

A recently identified variant of SARS-CoV-2 virus, known as the United Kingdom (UK)
variant (lineage B. 1.1. 7), has an N501Y mutation on its spike protein. SARS-CoV-2 spike …