Publications
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2009. Modeling DNA dynamics under steady deforming forces and torques. J. Chem. Theory Comput.. 5:2149–2157.
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2009. Models for phosphatidylglycerol lipids put to a structural test. J. Phys. Chem. B. 113:6958–6963.
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2009. Molecular dynamics simulation of cooling: Heat transfer from a photoexcited peptide to the solvent. J. Chem. Phys.. 131
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2009. Nicotinic receptors: allosteric transitions and therapeutic targets in the nervous system. Nat. Rev. Drug Discov.. 8:733–750.
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2009. An optimized extended DNA kappa B site that enhances plasmid DNA nuclear import and gene expression. J. Gene Med.. 11:401–411.
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2009. New Insight into the interaction between erbin and smad3: a non-classical binding interface for the erbin PDZ domain. Biochem. Biophys. Res. Commun.. 378:360–365.
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2009. Nonadiabatic mixed quantum-classical dynamic simulation of pi-stacked oligophenylenevinylenes. J. Phys. Chem. A. 113:3427–30.
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2009. Numerical studies of Lifshitz interactions between dielectrics. Phys. Rev. A. 79:020102(R).
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2009. PEP-FOLD: an online resource for de novo peptide structure prediction. Nucleic Acids Res.. 37:W498-W503.
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2009. PEP-FOLD: an online resource for de novo peptide structure prediction.. Nucleic Acids Res.. 37:W498–W503.
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2009. PTools: an opensource molecular docking library.. Bmc Struct. Biol.. 9:27–37.
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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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2009. Replica exchange molecular dynamics simulations of coarse-grained proteins in implicit solvent.. J. Phys. Chem. B. 113:267–274.
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2009. Role of nucleic acid binding in Sir3p-dependent interactions with chromatin fibers.. Biochemistry. 48:276–288.
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2009. Sphere versus cylinder: the effect of packing on the structure of nonionic C12E6 micelles. Langmuir. 25:8960–7.
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2009. Structural diversity of the soluble trimers of the human amylin(20-29) peptide revealed by molecular dynamics simulations. J. Chem. Phys.. 130:125101.
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2009. Structures and Thermodynamics of Alzheimer's Amyloid-beta A beta(16-35) Monomer and Dimer by Replica Exchange Molecular Dynamics Simulations: Implication for Full-Length A beta Fibrillation. J. Phys. Chem. B. 113:7668–7675.
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2009. Targeting the early steps of A beta 16-22 protofibril disassembly by N-methylated inhibitors: A numerical study. Proteins: Struct., Funct., Bioinf.. 75:442–452.
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2009. Thermodynamics and dynamics of amyloid peptide oligomerization are sequence dependent. Proteins: Struct., Funct., Bioinf.. 75:954–963.
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2009. Why water reorientation slows without iceberg formation around hydrophobic solutes. J. Phys. Chem. B. 113:2428–2435.
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2009. X-ray structure of a pentameric ligand-gated ion channel in an apparently open conformation. Nature. 457:111–114.
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2010. Anharmonic torsional stiffness of DNA revealed under small external torques. Phys. Rev. Lett.. 105:018102.
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2010. An atomistic model for simulations of the general anesthetic isoflurane. J. Phys. Chem. B. 114:604–612.