Comparative Assessment of Free Energy Computational Methods for Revealing the Interactions Driving PARP1 Selective Inhibition. - Alejandro Feito; Natàlia Demoya-Valenzuela; Cristian Privat; Andres R. Tejedor; Marco Delvalle-Carrillo; Sara Cembellín; Lucía Paniagua-Herranz; Adiran Garaizar; Javier Oller-Iscar; Alberto Ocana; Jorge R. Espinosa (J. Chem. Inf. Model., 2026)