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Journal of Chemical Information and Modeling|August 9, 2016
Improved Computation of Protein-Protein Relative Binding Energies with the Nwat-MMGBSA MethodIrene Maffucci, Alessandro ContiniJournal of Chemical Theory and Computation|November 20, 2015
Explicit Ligand Hydration Shells Improve the Correlation between MM-PB/GBSA Binding Energies and Experimental ActivitiesIrene Maffucci, Alessandro ContiniJournal of Chemical Information and Modeling|May 8, 2019
Rescoring Virtual Screening Results with the MM-PBSA Methods: Beware of Internal Dielectric ConstantsXiao Hu, Alessandro ContiniJournal of Proteome Research|September 7, 2020
In Silico Drug Repurposing for SARS-CoV-2 Main Proteinase and Spike ProteinsIrene Maffucci, Alessandro ContiniJournal of Chemical Theory and Computation|January 20, 2016
An Updated Test of AMBER Force Fields and Implicit Solvent Models in Predicting the Secondary Structure of Helical, β-Hairpin, and Intrinsically Disordered PeptidesIrene Maffucci, Alessandro ContiniThe Journal of Physical Chemistry. B|October 13, 2015
Origin of Helical Screw Sense Selectivity Induced by Chiral Constrained Cα-Tetrasubstituted α-Amino Acids in Aib-based PeptidesIrene Maffucci, Jonathan Clayden, Alessandro ContiniThe Journal of Organic Chemistry|January 4, 2006
Tautomeric equilibria of [1]benzopyrano[3,4-d]imidazol-4(3H)-ones, a theoretical and NMR studyAlessandro Contini, Donatella Nava, Pasqualina TrimarcoCurrent Medicinal Chemistry|May 15, 2018
Advances in the Treatment of Explicit Water Molecules in Docking and Binding Free Energy CalculationsXiao Hu, Irene Maffucci, Alessandro ContiniJournal of Molecular Graphics & Modelling|March 19, 2013
Molecular dynamic simulation of mGluR5 amino terminal domain: essential dynamics analysis captures the agonist or antagonist behaviour of ligandsAlessandro Casoni, Francesca Clerici, Alessandro ContiniBioorganic & Medicinal Chemistry Letters|August 10, 2020
Discovery of a d-pro-lys peptidomimetic inhibitor of MMP9: Addressing the gelatinase selectivity beyond S1' subsiteElena Lenci, Alessandro Contini, Andrea TrabocchiPageof 7