Publications
] .
2000. Ab initio polypeptide structure prediction. Theor. Chem. Acc.. 104:1–6.
.
1999. Ab initio prediction of polypeptide structure from its sequence. Comput. Phys. Commun.. 122:139–140.
.
2015. Ab initio RNA folding. Journal of Physics-condensed Matter. 27:233102.
.
2017. Ab Initio Simulations of Water Dynamics in Aqueous TMAO Solutions: Temperature and Concentration Effects. J Phys Chem B.
.
2011. Accounting for large amplitude protein deformation during in silico macromolecular docking. Int. J. Mol. Sci.. 12:1316–33.
.
2006. Accounting for loop flexibility during protein-protein docking. Proteins. 62:956–969.
.
1998. Accurate DNA dynamics without accurate long range electrostatics. J. Am. Chem. Soc.. 120:10928–10937.
.
1986. Active sites of the endo-beta-1,3-glucanases from Spisula sacchalinensis and Chlyamys albidys. Bioorg. Chem.. 12:1478–1483.
.
2015. The adaptive biasing force method: everything you always wanted to know but were afraid to ask.. J. Phys. Chem. B. 119:1129–51.
.
2006. Aggregating the amyloid A beta(11-25) peptide into a four-stranded beta-sheet structure. Proteins: Struct., Funct., Bioinf.. 65:877–888.
.
2020. Aggregation of disease-related peptides.. Prog Mol Biol Transl Sci. 170:435-460.
.
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.
.
2015. Algebraic Statistics of Poincaré Recurrences in a DNA Molecule.. Phys. Rev. Lett.. 115:188104.
.
1989. Allosteric formulation of thermal transitions in macromolecules, including effects of ligand binding and oligomerization. Biopolymers. 28:1705–1729.
.
1987. Allosteric interpretation of the oxygen-binding reaction of human hemoglobin tetramers. Biochemistry. 26:4003–4008.
.
2014. Allosteric regulation of pentameric ligand-gated ion channels: An emerging mechanistic perspective. Channels. 8:350–360.
.
2013. Allosteric signaling and dynamics of the clamshell-like NMDA receptor GluN1 N-terminal domain. Nature Structural \& Molecular Biology. 20:477–485.
.
2012. $\alpha$7 nicotinic acetylcholine receptors: a therapeutic target in the structure era. Curr. Drug Targets. 13:695–706.
.
2016. Alzheimer’s Disease: Insights into Amyloid Fibril Formation from Lattice Monte Carlo Simulations. Biophys. J.. 110:219A.
.
2015. Amyloid beta Protein and Alzheimer’s Disease: When Computer Simulations Complement Experimental Studies. Chem. Rev.. 115:3518–3563.
.
2014. Amyloid oligomer structure characterization from simulations: A general method. J. Chem. Phys.. 140:094105.
.
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.
.
2018. Amyloid-β/drug interactions from computer simulations and cell-based assays. Journal of Alzheimer's Disease. 64:S659–S672.
.
1988. Analysis and parameter resolution in highly cooperative systems. Biophys. Chem.. 30:133–141.