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Current Medicinal Chemistry|December 8, 2004
Free energy of ligand binding to protein: evaluation of the contribution of water molecules by computational methodsPietro Cozzini, Micaela Fornabaio, Anna Marabotti, et al.Journal of Molecular Modeling|May 19, 2016
Application of the quantum mechanical IEF/PCM-MST hydrophobic descriptors to selectivity in ligand bindingTiziana Ginex, Jordi Muñoz-Muriedas, Enric Herrero, et al.Journal of Medicinal Chemistry|August 20, 2004
Simple, intuitive calculations of free energy of binding for protein-ligand complexes. 3. The free energy contribution of structural water molecules in HIV-1 protease complexesMicaela Fornabaio, Francesca Spyrakis, Andrea Mozzarelli, et al.Journal of Medicinal Chemistry|May 31, 2002
Simple, intuitive calculations of free energy of binding for protein-ligand complexes. 1. Models without explicit constrained waterPietro Cozzini, Micaela Fornabaio, Anna Marabotti, et al.Frontiers in Endocrinology|July 3, 2018
<i>In Silico</i> Approaches Applied to the Study of Peptide Analogs of Ile-Pro-Ile in Relation to Their Dipeptidyl Peptidase IV Inhibitory PropertiesAlice B Nongonierma, Luca Dellafiora, Sara Paolella, et al.Journal of Computational Chemistry|January 28, 2016
Development and validation of hydrophobic molecular fields derived from the quantum mechanical IEF/PCM-MST solvation models in 3D-QSARTiziana Ginex, Jordi Muñoz-Muriedas, Enric Herrero, et al.Journal of the American Chemical Society|September 24, 2004
Computational titration analysis of a multiprotic HIV-1 protease-ligand complexFrancesca Spyrakis, Micaela Fornabaio, Pietro Cozzini, et al.Journal of Molecular Biology|February 25, 2006
Mapping the energetics of water-protein and water-ligand interactions with the "natural" HINT forcefield: predictive tools for characterizing the roles of water in biomoleculesAlessio Amadasi, Francesca Spyrakis, Pietro Cozzini, et al.Journal of Medicinal Chemistry|February 1, 2008
Robust classification of "relevant" water molecules in putative protein binding sitesAlessio Amadasi, J Andrew Surface, Francesca Spyrakis, et al.Journal of Medicinal Chemistry|May 6, 2017
The Roles of Water in the Protein Matrix: A Largely Untapped Resource for Drug DiscoveryFrancesca Spyrakis, Mostafa H Ahmed, Alexander S Bayden, et al.Pageof 8