Xabier López

This study uses QM calculations and MD simulations to elucidate the molecular mechanism of LDAI reagent labeling of AMPA receptors in living neurons, revealing how protein microenvironment influences reactivity.

MartiniSurf automates the setup of surface-immobilized biomolecular systems for Martini simulations, enabling systematic in silico studies of immobilization strategies.

The paper quantifies differences in cation-π interaction strengths between Arg and Lys in biomolecular condensates, showing Arg is more effective than Lys due to higher dehydration penalty of Lys.

This study resolves a discrepancy in aromatic amino acid sticker strength by showing tyrosine is stronger in condensates due to lower transfer free energy, but this reverses in apolar media.