Computational Evaluation of HIV-1 gp120 Conformations of Soluble Trimeric gp140 Structures as Targets for de Novo Docking of First- and Second-Generation Small-Molecule CD4 Mimics. - Francesca Moraca; Kriti Acharya; Bruno Melillo; Amos B. Smith III; Irwin Chaiken; Cameron F. Abrams (J. Chem. Inf. Model., 2016)

Application of Free Energy Perturbation (FEP+) to Understanding Ligand Selectivity: A Case Study to Assess Selectivity Between Pairs of Phosphodiesterases (PDE's). - Francesca Moraca; Ana Negri; Cesar de Oliveira; Robert Abel (J. Chem. Inf. Model., 2019)

Leveraging the Thermodynamics of Protein Conformations in Drug Discovery. - Bin W. Zhang; Mikolai Fajer; Wei Chen; Francesca Moraca; Lingle Wang (J. Chem. Inf. Model., 2025)