Adiran Garaizar

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 uses Molecular Dynamics simulations to show how different biomolecules affect the ageing kinetics of TDP-43 condensates, with arginine-rich peptides accelerating and poly-Uridine RNA slowing the formation of harmful cross-β-sheet structures.