Publications
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2010. Consensus Modes, a robust description of protein collective motions from multiple-minima normal mode analysis–application to the HIV-1 protease.. Phys. Chem. Chem. Phys.. 12:2850–2859.
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2011. Free energy profiles along consensus normal modes provide insight into HIV-1 protease flap opening. J. Chem. Theor. Comput.. 7:2348–52.
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2014. Lipid concentration and molar ratio boundaries for the use of isotropic bicelles.. Langmuir. 30:6162–6170.
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2008. Multiple-step virtual screening using VSM-G: Overview and validation of fast geometrical matching enrichment. J. Mol. Model.. 14:393–401.
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2010. Non adiabatic simulations of exciton dissociation in poly-p-phenylenevinylene oligomers. J. Phys. Chem. A. 114:7661–7670.
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2018. Forcing the reversibility of a mechanochemical reaction. Nat Commun. 9:3155.
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2015. The mechanochemistry of copper reports on the directionality of unfolding in model cupredoxin proteins.. Nature Comm.. 6:7894.
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2017. Tailoring protein nanomechanics with chemical reactivity. Nat Commun. 8:15658.
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2016. Water Determines the Structure and Dynamics of Proteins. Chem. Rev.. 116:7673–7697.
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2013. A mutation causes MuSK reduced sensitivity to agrin and congenital myasthenia. Plos One. 8
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2010. A computational study of a recreated G protein-GEF reaction intermediate competent for nucleotide exchange: fate of the Mg ion. Plos One. 5:e9142.
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2012. Structure-function analysis of the NFL-TBS.40-63 peptide corresponding to the binding site of tubulin on the light neurofilament subunit. Plos One. 7:e49436.
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2012. Rate limit of protein elastic response is tether dependent. Proc. Natl. Acad. Sci. U.s.a.. 109:14416–14421.
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2018. Segmentation and the Entropic Elasticity of Modular Proteins. J Phys Chem Lett. 9:4707-4713.
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2015. Combined Experimental and Simulation Studies Suggest a Revised Mode of Action of the Anti-Alzheimer Disease Drug NQ-Trp. Chemistry-a European Journal. 21:12657–12666.
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1998. A model for parallel triple helix formation by RecA: single-single association with a homologous duplex via the minor groove. J. Biomol. Struct. Dyn.. 16:535–46.
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1999. A molecular model for RecA-promoted strand exchange via parallel triple-stranded helices. Biophys. J.. 77:1562–76.
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2000. A mechanism for RecA-promoted sequence homology recognition and strand exchange between single-stranded DNA and duplex DNA, via triple-helical intermediates. J. Biomol. Struct. Dyn.. :147–153.
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2016. MP2 and DFT studies of beta-D-neocarrabiose and beta-D-neocarrabiose monohydrate. Comput. Theor. Chem.. 1091:24–30.
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2013. Density functional conformational study of 2-O-sulfated 3,6 anhydro-alpha-D-galactose and of neo-kappa- and iota-carrabiose molecules in gas phase and water. J. Mol. Model.. 19:893–904.
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1991. Methodological considerations on molecular dynamics simulations of DNA oligonucleotides. AIP Conference Proceedings.
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1992. Multiple attack in the mechanism of endoglucanase action. Bioorg. Chem.. 18:1141–1163.
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1987. Gas-solution microcalorimeter for determining heat binding curves. Rev. Sci. Instr.. 58:632–638.
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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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2013. Heme orientation modulates histidine dissociation and ligand binding kinetics in the hexacoordinated human neuroglobin. J. Biol. Inorg. Chem.. 18:111–122.