Publications
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2015. What Computational Methods can Teach us about the Alzheimer-Protective Nature of A2V-and A2T-Mutant Amyloid-Beta Oligomers. Biophys. J.. 108:204A-204A.
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2014. Wide Exploration of OPEP Protein Energy Landscapes using Advanced Monte Carlo Methods. Biophys. J.. 106:256A.
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2006. Yeast Naked DNA Spatial Organization Predisposes to Transcriptional Regulation. International Conference on Computational Science and its Applications (ICCSA 2006). 3984:222–231.
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2000. Ab initio polypeptide structure prediction. Theor. Chem. Acc.. 104:1–6.
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1999. Ab initio prediction of polypeptide structure from its sequence. Comput. Phys. Commun.. 122:139–140.
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2015. Ab initio RNA folding. Journal of Physics-condensed Matter. 27:233102.
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2017. Ab Initio Simulations of Water Dynamics in Aqueous TMAO Solutions: Temperature and Concentration Effects. J Phys Chem B.
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2011. Accounting for large amplitude protein deformation during in silico macromolecular docking. Int. J. Mol. Sci.. 12:1316–33.
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2006. Accounting for loop flexibility during protein-protein docking. Proteins. 62:956–969.
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1998. Accurate DNA dynamics without accurate long range electrostatics. J. Am. Chem. Soc.. 120:10928–10937.
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1986. Active sites of the endo-beta-1,3-glucanases from Spisula sacchalinensis and Chlyamys albidys. Bioorg. Chem.. 12:1478–1483.
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2015. The adaptive biasing force method: everything you always wanted to know but were afraid to ask.. J. Phys. Chem. B. 119:1129–51.
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2006. Aggregating the amyloid A beta(11-25) peptide into a four-stranded beta-sheet structure. Proteins: Struct., Funct., Bioinf.. 65:877–888.
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2020. Aggregation of disease-related peptides.. Prog Mol Biol Transl Sci. 170:435-460.
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2013. Agonist-dependent endocytosis of $\gamma$-aminobutyric acid type A (GABAA) receptors revealed by a $\gamma$2 (R43Q) epilepsy mutation. J. Biol. Chem.. 288:28254–28265.
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2015. Algebraic Statistics of Poincaré Recurrences in a DNA Molecule.. Phys. Rev. Lett.. 115:188104.
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1989. Allosteric formulation of thermal transitions in macromolecules, including effects of ligand binding and oligomerization. Biopolymers. 28:1705–1729.
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1987. Allosteric interpretation of the oxygen-binding reaction of human hemoglobin tetramers. Biochemistry. 26:4003–4008.
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2014. Allosteric regulation of pentameric ligand-gated ion channels: An emerging mechanistic perspective. Channels. 8:350–360.
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2013. Allosteric signaling and dynamics of the clamshell-like NMDA receptor GluN1 N-terminal domain. Nature Structural \& Molecular Biology. 20:477–485.
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2012. $\alpha$7 nicotinic acetylcholine receptors: a therapeutic target in the structure era. Curr. Drug Targets. 13:695–706.
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2015. Amyloid beta Protein and Alzheimer’s Disease: When Computer Simulations Complement Experimental Studies. Chem. Rev.. 115:3518–3563.
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2014. Amyloid oligomer structure characterization from simulations: A general method. J. Chem. Phys.. 140:094105.
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2019. Amyloid-β (29–42) Dimeric Conformations in Membranes Rich in Omega-3 and Omega-6 Polyunsaturated Fatty Acids. The Journal of Physical Chemistry B. 123:2687–2696.