Despite considerable progress in genome-and proteome-based high-throughput screening
methods and in rational drug design, the increase in approved drugs in the past decade did …

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 …

Protein functions are dynamically regulated by allostery, which enables conformational
communication even between faraway residues, and expresses itself in many forms, akin to …

The study of protein-protein interactions (PPIs) can be very important for the understanding
of biological cellular functions. However, detecting PPIs in the laboratories are both time …

Abstract A mixed Protein Structure Network (PSN) and Elastic Network Model-Normal Mode
Analysis (ENM-NMA)-based strategy (ie PSN-ENM) was developed to investigate structural …

Many large protein-nucleic acid complexes exhibit allosteric regulation. In these systems,
the propagation of the allosteric signaling is strongly coupled to conformational dynamics …

G-protein-coupled receptors (GPCRs) are membrane proteins that allosterically transduce
the signal of ligand binding in the extracellular (EC) domain to couple to proteins in the …

Abstract Structure graphs, in which interacting amino acids/nucleotides correspond to linked
nodes, represent cutting-edge tools to investigate macromolecular function. The graph …

In the last years, a growing interest has been gathering around the ability of Molecular
Dynamics (MD) to provide insight into the paths of long-range structural communication in …

Protein structures are valuable tools to understand protein function. Nonetheless, proteins
are often considered as rigid macromolecules while their structures exhibit specific flexibility …