Natàlia DeMoya‐Valenzuela

The paper uses atomistic simulations to identify molecular interactions governing PARP1 inhibitor selectivity and binding affinity, revealing key residues and cooperative networks that influence inhibitor specificity.

This study benchmarks computational methods to predict PARP1 vs PARP2 inhibitor selectivity, finding FEP and PMF outperform MM/PBSA in accuracy.

This study shows that SARS-CoV-2's ORF9b protein activates inflammasomes and caspase-1, and small molecules inhibiting its homodimerization reduce inflammation and restore interferon signaling.