Publications
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1989. CONFORMATIONAL STUDIES OF NEUROACTIVE LIGANDS .2. SOLUTION-STATE CONFORMATIONS OF ACETYLCHOLINE. J. Phys. Chem.. 93:1351–1357.
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2006. The conformations of the amyloid-beta (21-30) fragment can be described by three families in solution. J. Chem. Phys.. 125:084911.
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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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2007. The conserved glycine/alanine residue of the active-site loop containing the putative acetylCoA-binding motif is essential for the overall structural integrity of Mesorhizobium loti arylamine N-acetyltransferase 1. Biochem. Biophys. Res. Commun.. 361:256–262.
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2022. Consistent Picture of Phosphate–Divalent Cation Binding from Models with Implicit and Explicit Electronic Polarization. J. Phys. Chem. B. 126(22):4022-4034.
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2008. Construction of the free energy landscape of biomolecules via dihedral angle principal component analysis. J. Chem. Phys.. 128
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2018. Controlling Redox Enzyme Orientation at Planar Electrodes. Catalysts. 8
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2009. The Conversion of Helix H2 to beta-Sheet Is Accelerated in the Monomer and Dimer of the Prion Protein upon T183A Mutation. J. Phys. Chem. B. 113:6942–6948.
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1986. Cooperative free energies for nested allosteric models as applied to human hemoglobin. Biophys. J.. 50:747–752.
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2014. A cooperative mechanism of clotrimazoles in P450 revealed by the dissociation picture of clotrimazole from P450. J. Chem. Inf. Model.. 54:1218–1225.
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2004. Critical role of the C-terminal segment in the maturation and export to the cell surface of the homopentameric $\alpha$7–5HT3A receptor. Eur. J. Neurosci.. 20:2022–2030.
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2017. Critical structural fluctuations of proteins upon thermal unfolding challenge the Lindemann criterion. Proc Natl Acad Sci U S A. 114:9361-9366.
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2004. The C-terminal domain of Escherichia coli Hfq increases the stability of the hexamer. Eur. J. Biochem.. 271:1258–1265.
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2019. C-Terminal Plays as the Possible Nucleation of the Self-Aggregation of the S-Shape Aβ Tetramer in Solution: Intensive MD Study.. ACS Omega. 4(6):11066-11073.
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2011. Discrimination of agonists versus antagonists of nicotinic ligands based on docking onto AChBP structures. J. Mol. Graph. Model.. 30:100–109.
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1998. DNA crossovers and type II DNA topoisomerases: A thermodynamical study. J. Mol. Biol.. 284:1279–1287.
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1994. DNA self-fitting: the double helix directs the geometry of its supramolecular assembly. Embo J.. 13:2737–2746.
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1999. DNA structure and polymerase fidelity. J. Mol. Biol.. 293:835–853.
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2010. DNA structures from phosphate chemical shifts. Nucleic Acids Res.. 38:e18.
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2007. Docking of alpha-cobratoxin suggests a basal conformation of the nicotinic receptor. Biochem. Biophys. Res. Commun.. 359:413–418.
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2009. Deforming DNA: from physics to biology. Chemphyschem. 10:1399–404.
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2012. Delivering the native structures of peptides from computer simulations and predicted NMR proton chemical shifts. J. Pept. Sci.. 18:S38.
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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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2000. Dependence of NMR isotropic shift averages and nuclear shielding tensors on the internal rotation of the functional group X about the C-X bond in seven simple vinylic derivatives H2C=CH-X. Mol. Phys.. 98:329–342.
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2005. Dependency between consecutive local conformations helps assemble protein structures from secondary structures using Go potential and greedy algorithm. Proteins: Struct., Funct., Bioinf.. 61:732–740.