Publications
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2007. Quantum-classical description of the amide I vibrational spectrum of trialanine. J. Chem. Phys.. 126
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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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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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2007. Three hydrolases and a transferase: Comparative analysis of active-site dynamics via the BioSimGrid database. Journal of Molecular Graphics \& Modelling. 25:896–902.
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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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2006. Conformational equilibrium in alanine-rich peptides probed by reversible stretching simulations. J. Phys. Chem. B. 110:16718–16723.
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2006. HDAC1 acetylation is linked to progressive modulation of steroid receptor-induced gene transcription.. Mol. Cell. 22:669–679.
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2006. Improved Wang-Landau sampling through the use of smoothed potential-energy surfaces. J. Chem. Phys.. 124
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2006. Investigating the local flexibility of functional residues in hemoproteins. Biophys. J.. 90:2706–2717.
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2006. Molecular modeling and simulation of water near model micelles: diffusion, rotational relaxation and structure at the hydration interface. J. Phys. Chem. B. 110:11504–10.
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2006. Nonequilibrium molecular dynamics simulation of a photoswitchable peptide. Chem. Phys.. 323:36–44.
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2006. Photoinduced conformational dynamics of a photoswitchable peptide: A nonequilibrium molecular dynamics simulation study. Biophys. J.. 91:1224–1234.
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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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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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2005. Energy landscape of a small peptide revealed by dihedral angle principal component analysis. Proteins: Struct., Funct., Bioinf.. 58:45–52.
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2005. Free energy landscape and folding mechanism of a beta-hairpin in explicit water: A replica exchange molecular dynamics study. Proteins: Struct., Funct., Bioinf.. 61:795–808.
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2005. Hydration and thermodynamic equilibrium of non-ionic surfactant in solution. Coll Surf A. 261:93–99.
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2005. Membrane protein structure quality in molecular dynamics simulation. Journal of Molecular Graphics \& Modelling. 24:157–165.
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2005. Modular RNA architecture revealed by computational analysis of existing pseudoknots and ribosomal RNAs. Nuc. Acids Res.. 33:1384–1398.
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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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2004. Conformational sampling and dynamics of membrane proteins from 10-nanosecond computer simulations. Proteins: Struct., Funct., Bioinf.. 57:783–791.
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2004. Conformational transitions in proteins and membranes. Novel Approaches to the Structure and Dynamics of Liquids: Experiments, Theories and Simulations. :485–502.
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2004. Critical role of the C-terminal segment in the maturation and export to the cell surface of the homopentameric $\alpha$7–5HT3A receptor. Eur. J. Neurosci.. 20:2022–2030.
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2004. The C-terminal domain of Escherichia coli Hfq increases the stability of the hexamer. Eur. J. Biochem.. 271:1258–1265.
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2004. Early steps of amyloid-petide oligomerisation explored by simulations. Neurobiol. Aging. 25:S143.