Publications
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2014. CHARMM36 united atom chain model for lipids and surfactants.. J. Phys. Chem. B. 118:547–556.
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2020. Characterization of β-turns by electronic circular dichroism spectroscopy: a coupled molecular dynamics and time-dependent density functional theory computational study.. Phys Chem Chem Phys. 22(3):1611-1623.
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2011. Characterization of the Aggregation Pathway for a 20-mer of GNNQQNY using Coarse-Grained and All-Atom Representations. Biophys. J.. 100:BiophysSoc.
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2011. On the characterization and selection of diverse conformational ensembles with applications to flexible docking. Ieee/acm Trans. Comput. Biol. Bioinform.. 8:487–98.
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2015. Changes in protein structure at the interface accompanying complex formation.. Iucrj. 2:643–652.
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2002. Cd2+ binding effect on bacterial reaction center mutants: The proton penetration involves interdependent pathways. BIOPHYSICAL JOURNAL. 82:518A-518A.
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2000. Cation coordination by calix[4]arenes bearing amide and/or phosphine oxide pendant groups: how many arms are needed to bind Li+ vs. Na+? A combined NMR and molecular dynamics study Journal of the Chemical Society-perkin Transactions 2. :1315–1321.
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1994. The catalytic mechanism of {$\alpha$}-amylases based upon enzyme crystal structures and model building calculations. Biochem. Biophys. Res. Commun.. 204:297–302.
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2011. Carbon Nanotube Inhibits the Formation of beta-Sheet-Rich Oligomers of the Alzheimer’s Amyloid-beta(16-22) Peptide. Biophys. J.. 101:2267–2276.
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1987. Carbon dioxide and oxygen linkage in human hemoglobin tetramers. J. Mol. Biol.. 196:927–934.
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1987. Calorimetric studies of oxygen and carbon monoxide binding to human hemoglobin. Sequential binding heats for oxygen. J. Biol. Chem.. 262:10994–10999.
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1987. Calorimetric analysis of oxygen binding to lobster hemocyanin. Invertebrate Oxygen Carriers.
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2000. Calix[4]arenes as selective extracting agents. An NMR dynamic and conformational investigation of the lanthanide(III) and thorium(IV) complexes. Inorg. Chem.. 39:2033–2041.
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1992. Crystallization of DNA. Meth. Enzymol.. 211:409–429.
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1996. Cruciform structures and functions. Q. Rev. Biophys.. 29:279–307.
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2001. Convergent evolution of MutS and topoisomerase II for clamping DNA crossovers and stacked Holliday junctions. J. Biomol. Struct. Dyn.. 19:215–218.
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2009. Complex molecular assemblies at hand via interactive simulations. J. Comput. Chem.. 30:2375–2387.
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2008. Comparative models of P2X2 receptor support inter-subunit ATP-binding sites. Biochem. Biophys. Res. Commun.. 375:405–409.
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2006. Coexistence of two protein folding states in the crystal structure of ribosomal protein L20. Embo Rep.. 7:1013–1018.
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2009. Coarse-grain simulations of the R-SNARE fusion protein in its membrane environment detect long-lived conformational sub-states. Chemphyschem. 10:1548–1552.
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2013. Coarse-grain modelling of protein-protein interactions. Curr. Opin. Struct. Biol.. 23:878–886.
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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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2021. Building intuition for binding free energy calculations: Bound state definition, restraints, and symmetry. The Journal of Chemical Physics. 154:204101.
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2022. Building Biological Relevance Into Integrative Modelling of Macromolecular Assemblies. Frontiers in Molecular Biosciences. 9:826136.
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2016. Bridging Enzymatic Structure Function via Mechanics: A Coarse-Grain Approach. Methods in Enzymology. :227–248.