Publications
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2014. Assessing the effect of dynamics on the closed-loop protein-folding hypothesis. Journal of the Royal Society Interface. 11:20130935.
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2014. Motions and mechanics: investigating conformational transitions in multi-domain proteins with coarse-grain simulations. Mol. Simul.. 40:229–236.
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2014. Multiscale Simulations Give Insight into the Hydrogen In and Out Pathways of [NiFe]-Hydrogenases from Aquifex aeolicus and Desulfovibrio fructosovorans. J. Phys. Chem. B. 118:13800–13811.
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2014. The weak, fluctuating, dipole moment of membrane-bound hydrogenase from Aquifex aeolicus accounts for its adaptability to charged electrodes. Phys. Chem. Chem. Phys.. 16:11318–11322.
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2013. Heme orientation modulates histidine dissociation and ligand binding kinetics in the hexacoordinated human neuroglobin. J. Biol. Inorg. Chem.. 18:111–122.
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2013. Protein-protein interactions in a crowded environment: an analysis via cross-docking simulations and evolutionary information. Plos Comput. Biol.. 9:e1003369.
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2012. Thermal fluctuations of haemoglobin from different species: adaptation to temperature via conformational dynamics. J. R. Soc. Interface. 9:2845–2855.
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2011. Enzyme Closure and Nucleotide Binding Structurally Lock Guanylate Kinase. Biophys. J.. 101:1440–1449.
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2011. Frontier residues lining globin internal cavities present specific mechanical properties. J. Am. Chem. Soc.. 133:8753–8761.
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2010. Functional Modes and Residue Flexibility Control the Anisotropic Response of Guanylate Kinase to Mechanical Stress. Biophys. J.. 99:3412–3419.
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2009. Charge Recombination Kinetics and Protein Dynamics in Wild Type and Carotenoid-less Bacterial Reaction Centers: Studies in Trehalose Glasses. J. Phys. Chem. B. 113:10389–1398.
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2009. Coarse-graining protein mechanics. Coarse-Graining of Condensed Phase and Biomolecular Systems
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2009. Joint Evolutionary Trees: A Large-Scale Method To Predict Protein Interfaces Based on Sequence Sampling. Plos Comput. Biol.. 5:e1000267.
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2009. Modeling the Mechanical Response of Proteins to Anisotropic Deformation. Chemphyschem. 10:115–118.
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2009. Relating the Diffusion of Small Ligands in Human Neuroglobin to Its Structural and Mechanical Properties. J. Phys. Chem. B. 113:16257–16267.
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2008. Identification of Protein Interaction Partners and Protein-Protein Interaction Sites. J. Mol. Biol.. 382:1276–1289.
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2007. Locating the active sites of enzymes using mechanical properties. Proteins: Struct., Funct., Bioinf.. 67:350–359.
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2007. Probing the flexibility of the bacterial reaction center: The wild-type protein is more rigid than two site-specific mutants. Biochemistry. 46:14960–14968.
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2007. Protein mechanics: a route from structure to function. Journal of Biosciences. 32:891–898.
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2006. Investigating the local flexibility of functional residues in hemoproteins. Biophys. J.. 90:2706–2717.
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2004. Torsion-induced phase transitions in fluids confined between chemically decorated substrates. J. Chem. Phys.. 121:9077–9086.
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2003. Fluid phase transitions at chemically heterogeneous, nonplanar solid substrates: Surface versus confinement effects. J. Chem. Phys.. 118:1453–1465.
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2003. Nanoscopic liquid bridges exposed to a torsional strain. Physical Review E. 68:066103.