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Future Medicinal Chemistry|March 24, 2011
Recent advances on structure-informed drug discovery of cyclin-dependent kinase-2 inhibitorsJosé S DucaBiopolymers|March 2, 2005
Insights from ab initio quantum chemical calculations into the preferred tautomeric forms and binding affinities to CDK2 of substituted pyrazolopyridinesJosé S Duca, Vincent S MadisonNucleic Acids Research|May 20, 2008
soaPDB: a web application for searching the Protein Data Bank, organizing results, and receiving automatic email alertsCharles A Lesburg, José S DucaJournal of Chemical Information and Modeling|March 8, 2008
Cross-docking of inhibitors into CDK2 structures. 1José S Duca, Vincent S Madison, Johannes H VoigtJournal of Chemical Information and Modeling|March 8, 2008
Cross-docking of inhibitors into CDK2 structures. 2Johannes H Voigt, Carl Elkin, Vincent S Madison, et al.Journal of the American Chemical Society|September 13, 2002
The active site of a zinc-dependent metalloproteinase influences the computed pK(a) of ligands coordinated to the catalytic zinc ionJason B Cross, José S Duca, James J Kaminski, et al.The Journal of Organic Chemistry|October 25, 2001
Electron-Transfer Nucleophilic Substitution Reactions on Neopentyl- and Phenyl-Substituted Alkyl Chlorides. Effect of the Bridge Length on the Intramolecular Electron-Transfer CatalysisJosé S. Duca, Mariana H. Gallego, Adriana B. Pierini, et al.Journal of Chemical Information and Modeling|November 19, 2014
Time-averaged distributions of solute and solvent motions: exploring proton wires of GFP and PfM2DHCamilo Velez-Vega, Daniel J J McKay, Vibhas Aravamuthan, et al.Journal of Chemical Theory and Computation|April 29, 2021
Evaluating the Efficiency of the Martini Force Field to Study Protein Dimerization in Aqueous and Membrane EnvironmentsChristos Lamprakis, Ioannis Andreadelis, John Manchester, et al.Journal of Chemical Theory and Computation|November 18, 2015
Estimation of Solvation Entropy and Enthalpy via Analysis of Water Oxygen-Hydrogen CorrelationsCamilo Velez-Vega, Daniel J J McKay, Tom Kurtzman, et al.Pageof 3