David De Sancho

A Dimer-Seeded Pathway Governs the Nucleation of ProTα-H1 Biomolecular Condensates

This study reveals a dimer-seeded nucleation mechanism for ProTα-H1 biomolecular condensates using simulations and shows how electrostatic screening and protein supersaturation control nucleation and condensate properties.

Molecular basis of AMPA receptor labeling by ligand-directed acyl imidazole chemistry in living neurons

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.

Switching Functional DNA-Binding Modes by Tuning Protein Order-Disorder Equilibria

This study shows how phosphorylation tuning affects Nhp6A's conformational equilibria and DNA binding modes, revealing a conserved mechanism for chromatin regulation.

MartiniSurf: Automated Simulations of Surface-Immobilized Biomolecular Systems with Martini

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

Arginine versus Lysine: Molecular Determinants of Cation-π Interactions in Biomolecular Condensates

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.

Crossover in Aromatic Amino Acid Interaction Strength: Tyrosine vs. Phenylalanine in Biomolecular Condensates

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.