Publications
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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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2015. Structure/function relationships in RecA protein-mediated homology recognition and strand exchange. Crit. Rev. Biochem. Mol. Biol.. 50:453–76.
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2016. Structure of ring-shaped Aβ42 oligomers determined by conformational selection. Sci. Rep.. 6:21429.
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2005. Structure and energy landscape of a photoswitchable peptide: A replica exchange molecular dynamics study. Proteins: Struct., Funct., Bioinf.. 60:485–494.
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2007. Structure and dynamics of the homologous series of alanine peptides: A joint molecular dynamics/NMR study. J. Am. Chem. Soc.. 129:1179–1189.
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2006. Structure and dynamics of hydrogen bonds in the interface of a C12E6 spherical micelle in water solution: a MD study at various temperatures. J. Phys. Chem. B. 110:18254–61.
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2007. Structure and aggregation mechanism of beta 2-microglobulin (83-99) peptides studied by molecular dynamics Simulations. Biophys. J.. 93:3353–3362.
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2020. Structural transitions in the RNA 7SK 5' hairpin and their effect on HEXIM binding. Nucleic Acids Res. 48:373-389.
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2012. Structural, thermodynamical, and dynamical properties of oligomers formed by the amyloid NNQQ peptide: Insights from coarse-grained simulations. J. Chem. Phys.. 137:025101.
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2002. Structural modelling of the Sm-like protein Hfq from Escherichia coli. J. Mol. Biol.. 320:705–712.
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2008. Structural Flexibility of a Helical Peptide Regulates Vibrational Energy Transport Properties. J. Phys. Chem. B. 112:15487–15492.
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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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2019. Structural dataset from microsecond-long simulations of yeast mitofusin Fzo1 in the context of membrane docking.. Data Brief. 26:104460.
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2004. Structural characterization of VGVAPG, an elastin-derived peptide. Biopolymers. 76:266–280.
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2006. Structural changes of region 1-16 of the Alzheimer disease amyloid beta-peptide upon zinc binding and in vitro aging. J. Biol. Chem.. 281:2151–2161.
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2012. Structural and Spectroscopic Properties of Water around Small Hydrophobic Solutes. The Journal of Physical Chemistry B. 116:11695–11700.
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2007. Structural and hydration properties of the partially unfolded states of the prion protein. Biophys. J.. 93:1284–1292.
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2017. String method solution of the gating pathways for a pentameric ligand-gated ion channel.. Proc Natl Acad Sci U S A. 114(21):E4158-E4167.
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2018. A Streamlined, General Approach for Computing Ligand Binding Free Energies and Its Application to GPCR-Bound Cholesterol.. Journal of Chemical Theory and Computation. 14:6560–6573.
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2015. Stay Wet, Stay Stable? How Internal Water Helps the Stability of Thermophilic Proteins The Journal of Physical Chemistry B. 119:12760–12770.
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2008. Statistics of time-limited ensembles of bent DNA conformations. J. Phys. Chem. B. 112:4975–4982.
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2020. Stability of Aβ11-40 Trimers with Parallel and Antiparallel β-Sheet Organizations in a Membrane-Mimicking Environment by Replica Exchange Molecular Dynamics Simulation. The Journal of Physical Chemistry B.
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2019. Stability Effect of Quinary Interactions Reversed by Single Point Mutations. Journal of the American Chemical Society. 141:4660-4669.
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2016. Stability and Function at High Temperature. What Makes a Thermophilic GTPase Different from Its Mesophilic Homologue. J. Phys. Chem. B. 120:2721–2730.
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2004. Squash inhibitors: From structural motifs to macrocyclic knottins. Current Protein \& Peptide Science. 5:341–349.