Efforts to combine theory and experiment to advance our knowledge of molecular processes
relevant to biophysics have been considerably enhanced by the contribution of statistical …

Allostery is a universal, biological phenomenon in which orthosteric sites are fine‐tuned by
topologically distal allosteric sites triggered by perturbations, such as ligand binding, residue …

Class BG protein-coupled receptors (GPCRs) are important targets in the treatment of
metabolic syndrome and diabetes. Although multiple structures of class B GPCRs–G protein …

Calculating the standard binding free energies of protein–protein and protein–ligand
complexes from atomistic molecular dynamics simulations in explicit solvent is a problem of …

The Ras-specific guanine nucleotide exchange factors Son of Sevenless (SOS) regulates
Ras activation by converting inactive GDP-bound to active GTP-bound states. The catalytic …

As a member of the death-associated protein kinase family of serine/threonine kinases, the
STK17B has been associated with diverse diseases such as hepatocellular carcinoma …

Small ubiquitin-related modifier (SUMO)-specific protease 1 (SENP1) is a cysteine protease
that catalyzes the cleavage of the C-terminus of SUMO1 for the processing of SUMO …

The fibroblast growth factor receptor 2 (FGFR2) is a key component in cellular signaling
networks, and its dysfunctional activation has been implicated in various diseases including …

Accurate evaluation of protein–ligand binding free energies in silico is of paramount
importance for understanding the mechanisms of biological regulation and providing a …

Allosteric inhibitors regulate enzyme activity from remote and usually specific pockets. As
they promise an avenue for less toxic and safer drugs, the identification and characterization …