J. Czub

Low-barrier hydrogen bond determines target-binding affinity and specificity of the antitubercular drug bedaquiline

This study investigates how a specific hydrogen bond in bedaquiline contributes to its binding affinity and specificity for mycobacterial ATP synthase, and explores ways to overcome resistance by modifying this interaction.

Determinants of directionality and efficiency of the ATP synthase Fo motor at atomic resolution

This study uses all-atom simulations to show how the conserved arginine in the ATP synthase Fo motor dictates directionality and efficiency by coordinating protonation and mechanical motion.

Physics-based inverse design of cholesterolattracting transmembrane helices reveals aparadoxical role of hydrophobic length

This paper uses evolutionary algorithms and molecular dynamics to identify optimal cholesterol-attracting transmembrane helices, revealing a paradoxical role of hydrophobic length.

Molecular mechanism of proton-coupled ligand translocation by the bacterial efflux pump EmrE

This study investigates the molecular mechanism of proton-coupled ligand translocation in EmrE, identifying two complementary pathways and explaining selectivity for aromatic cations.