Molecular docking and spatial coarse graining simulations as tools to investigate substrate recognition, enhancer binding and conformational transitions in indoleamine-2,3-dioxygenase (IDO).
Macchiarulo A, Nuti R, Bellocchi D, Camaioni E, Pellicciari R, Biochim Biophys Acta, 2007 Aug - link

Docking studies on PARP-1 inhibitors: insights into the role of a binding pocket water molecule.
Bellocchi D, Macchiarulo A, Costantino G, Pellicciari R, Bioorg Med Chem, 2005 Feb 15 - link

Insights into phenylalanine derivatives recognition of VLA-4 integrin: from a pharmacophoric study to 3D-QSAR and molecular docking analyses.
Macchiarulo A, Costantino G, Meniconi M, Pleban K, Ecker G, Bellocchi D, Pellicciari R, J Chem Inf Comput Sci, 2004 Sep-Oct - link