Devlina Chakravarty

TL;DR: A detailed investigation on the interaction of bovine serum albumin with polyethyleneimine-functionalized ZnO nanoparticles (ZnO-PEI) revealed that the complexation is enthalpy-driven, indicating the possible involvement of electrostatic interaction.

TL;DR: CAPRI Round 46 indicates that residues in binding interfaces were less well predicted in this set of targets than in previous Rounds, providing useful insights for directions of future improvements.

TL;DR: This work quantified sequence variation within the multiple sequence alignments used to generate AlphaFold2’s predictions of fold-switching and intrinsically disordered proteins to suggest the need to look at protein structure as an ensemble and suggest that systematic examination of folding sequences may reveal propensities for multiple stable secondary and tertiary structures.

TL;DR: An examination of the bound and unbound structures points to a possible origin: local movements optimize contacts with the other component at the cost of internal contacts, and presumably also the binding free energy.

TL;DR: Analysis of Tubulin ligand binding sites provides lessons for the design of new ligands that should balance between the "better fit" and "flexibility"', instead of focusing only on the receptor-ligand interactions.