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International Journal of Molecular Sciences|August 12, 2022
Exploring Ligand Binding Domain Dynamics in the NRs SuperfamilyGiulia D'Arrigo, Ida Autiero, Eleonora Gianquinto, 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 the American Chemical Society|December 8, 2005
Geminate rebinding in R-state hemoglobin: kinetic and computational evidence for multiple hydrophobic pocketsSilvia Sottini, Stefania Abbruzzetti, Francesca Spyrakis, 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.ACS Medicinal Chemistry Letters|April 19, 2019
Discovering New Casein Kinase 1d Inhibitors with an Innovative Molecular Dynamics Enabled Virtual Screening WorkflowSimone Sciabola, Paolo Benedetti, Giulia D'Arrigo, 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.Chemmedchem|July 13, 2016
Comparing Drug Images and Repurposing Drugs with BioGPS and FLAPdock: The Thymidylate Synthase CaseLydia Siragusa, Rosaria Luciani, Chiara Borsari, 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.Chemical Science|March 28, 2022
Cooperativity as quantification and optimization paradigm for nuclear receptor modulatorsPim J de Vink, Auke A Koops, Giulia D'Arrigo, et al.Pageof 13