Anna Berteotti

TL;DR: In this article, the authors applied steered molecular dynamics simulations to investigate the unbinding mechanism of nine inhibitors of the enzyme cyclin-dependent kinase 5 (CDK5) in the context of protein-protein interactions.

TL;DR: The agreement between computations and experiments points to this DFT-based approach as a tool for predicting both nitrile reactivity toward cysteines and the toxicity of nitriles as electrophile agents.

TL;DR: A preferential direct interaction between urea molecules and protein backbone has been found, and the bias toward urea solvation is largest at intermediate values of the gyration radius.

TL;DR: This work synthesized and tested a series of racemic, diastereomerically pure β‐substituted α‐amino‐β‐lactones, as either carbamate or amide derivatives, investigating the structure–activity and structure–stability relationships (SAR and SSR) following changes in β‐ substituent size, relative stereochemistry at the α‐ and β‐positions, and α-amino functionality.