Theredox potentialof a thiol–disulfide couple mirrors the conformational features of thecovalent bond: the distance among atoms, the torsion angle of the bond, and the polarization. The thermodynamically driven oxidation of thiols to disulfides, encompassing enthalpic end entropic components, accounts ...
Free fatty acids (FFAs) are non-competitive antagonists of the nicotinic acetylcholine receptor (AChR). Their site of action is supposedly located at the lipid-AChR interface. To elucidate the mechanism involved in this antagonism, we studied the effect that FFAs with a single double-bond at ...
The evolution of the halogen bond distance and the σ-hole angle during the MD simulation are reported in Supplementary Figure S5. The average computed values of 3.1 Å and 170°, respectively, are in agreement with bibliographic data12. Experimental validation of the halogen bond ...
Protein-protein interactions often involve a complex system of intermolecular interactions between residues and atoms at the binding site. A comprehensive exploration of these interactions can help reveal key residues involved in protein-protein recognit