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2015The catalytic domains of Clostridium sordellii lethal toxin and related large clostridial glucosylating toxins specifically recognize the negatively charged phospholipids phosphatidylserine and phosphatidic acid, Cell. Microbiol. 2015 Oct;17(10):1477-93.
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2015Identification of binding sites and favorable ligand binding moieties by virtual screening and self-organizing map analysis, BMC Bioinformatics 2015 Mar;16:93.
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2014An automatic tool to analyze and cluster macromolecular conformations based on self-organizing maps, Bioinformatics 2015 May;31(9):1490-2.
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2014Principal Component Analysis reveals correlation of cavities evolution and functional motions in proteins, J. Mol. Graph. Model. 2015 Feb;55:13-24.
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2014Functional motions modulating VanA ligand binding unraveled by self-organizing maps, J Chem Inf Model 2014 Jan;54(1):289-301.
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2013Identification of cinnamic acid derivatives as novel antagonists of the prokaryotic proton-gated ion channel GLIC, J. Med. Chem. 2013 Jun;56(11):4619-30.
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2013Combined approaches for drug design points the way to novel proline racemase inhibitor candidates to fight Chagas’ disease, PLoS ONE 2013;8(4):e60955.
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2011Mechanism of reactant and product dissociation from the anthrax edema factor: a locally enhanced sampling and steered molecular dynamics study, Proteins 2011 May;79(5):1649-61.
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2010Activation of the edema factor of Bacillus anthracis by calmodulin: evidence of an interplay between the EF-calmodulin interaction and calcium binding, Biophys. J. 2010 Oct;99(7):2264-72.
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2010Use of allostery to identify inhibitors of calmodulin-induced activation of Bacillus anthracis edema factor, Proc. Natl. Acad. Sci. U.S.A. 2010 Jun;107(25):11277-82.
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2009ATP conformations and ion binding modes in the active site of anthrax edema factor: a computational analysis, Proteins 2009 Dec;77(4):971-83.
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2009Dynamics and energetics: a consensus analysis of the impact of calcium on EF-CaM protein complex, Biophys. J. 2009 Feb;96(4):1249-63.
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2008The conformational plasticity of calmodulin upon calcium complexation gives a model of its interaction with the oedema factor of Bacillus anthracis, Proteins 2008 Jun;71(4):1813-29.
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2004Ensemble variance in free energy calculations by thermodynamic integration: theory, optimal “Alchemical” path, and practical solutions, J Comput Chem 2004 May;25(7):985-93.
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2004Effect of multiple symmetries on the association of R67 DHFR subunits bearing interfacial complementing mutations, Protein Sci. 2004 Jan;13(1):1-14.