Attilio Vittorio Vargiu

The paper investigates the molecular mechanism of MdtF, an RND transporter in E. coli, revealing structural and functional adaptations for multidrug efflux under anaerobic and acidic conditions.

This study shows that a single conserved residue transfer between RND efflux pump clusters alters drug resistance and conformational dynamics.

This paper introduces a method to generate bound-like conformations of flexible, multi-domain proteins using unbound structures and binding site information, demonstrating its effectiveness on adenylate kinase.

This study identifies molecular descriptors predictive of compound permeation across P. aeruginosa outer membrane using physicochemical, docking, and MD simulation data.

The paper evaluates using molecular dynamics simulations with machine learning to distinguish native from non-native protein-protein docking models, achieving 0.85 accuracy with simulations of 50-100 ns.