Charged and polar groups, through forming ion pairs, hydrogen bonds, and other less
specific electrostatic interactions, impart important properties to proteins. Modulation of the …

Interactions between proteins are orchestrated in a precise and time-dependent manner,
underlying cellular function. The binding affinity, defined as the strength of these …

Almost all critical functions in cells rely on specific protein–protein interactions.
Understanding these is therefore crucial in the investigation of biological systems. Despite …

Motivation: Empirical models for the prediction of how changes in sequence alter protein–
protein binding kinetics and thermodynamics can garner insights into many aspects of …

The enormous diversity of proteoforms produces tremendous complexity within cellular
proteomes, facilitates intricate networks of molecular interactions, and constitutes a …

Allosteric propagation results in communication between distinct sites in the protein
structure; it also encodes specific effects on cellular pathways, and in this way it shapes …

The detection of cytokines in body fluids, cells, tissues and organisms continues to attract
considerable attention due to the importance of these key cell signaling molecules in biology …

Two competing and mutually exclusive mechanisms of ligand recognition–conformational
selection and induced fit–have dominated our interpretation of ligand binding in biological …

Background Protein-protein docking, which aims to predict the structure of a protein-protein
complex from its unbound components, remains an unresolved challenge in structural …

Immune checkpoint blockade of programmed death-1 (PD-1) by monoclonal antibody drugs
has delivered breakthroughs in the treatment of cancer. Nonetheless, small-molecule PD-1 …