Publications
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2006. Complexity of free energy landscapes of peptides revealed by nonlinear principal component analysis. Proteins: Struct., Funct., Bioinf.. 65:898–913.
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2000. Complexation of M3+ lanthanide cations by calix[4]arene-CMPO ligands: A molecular dynamics study in methanol solution and at a water/chloroform interface. Supramol. Chem.. 12:27+.
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2008. The complex folding pathways of protein A suggest a multiple-funnelled energy landscape. J. Chem. Phys.. 128:045101.
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2004. Complex folding pathways in a simple beta-hairpin. Proteins: Struct., Funct., Bioinf.. 56:464–474.
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1993. COMPARISON OF THE IR AND RAMAN VIBRATIONAL FREQUENCIES AND INTENSITIES OF ALKANES USING THE AMBER AND SPASIBA FORCE-FIELDS - APPLICATION TO ETHANE, AND GAUCHE-N-BUTANE AND TRANS-N-BUTANE. J. Mol. Struct.. 295:223–232.
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2006. Comparison of different torsion angle approaches for NMR structure determination. J. Biol. Nmr. 34:153–166.
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2008. Comparative models of P2X2 receptor support inter-subunit ATP-binding sites. Biochem. Biophys. Res. Commun.. 375:405–409.
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2002. Comparative bending dynamics in DNA with and without regularly repeated adenine tracts. Phys. Rev. E. 66:011917.
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2011. Community-wide assessment of protein-interface modeling suggests improvements to design methodology.. J. Mol. Biol.. 414:289–302.
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2013. Communication: Simulated tempering with fast on-the-fly weight determination. J. Chem. Phys.. 138:061102.
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2012. Communication: On the origin of the non-Arrhenius behavior in water reorientation dynamics. J. Chem. Phys.. 137
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2015. Communication: Multiple atomistic force fields in a single enhanced sampling simulation.. The Journal of Chemical Physics. 143:021101–021101.
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2015. Communication: Multiple atomistic force fields in a single enhanced sampling simulation. J. Chem. Phys.. 143:021101.
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1997. Common molecular dynamics algorithms revisited: Accuracy and optimal time steps of St\H ormer-leapfrog integrators. J. Comput. Phys.. 136:354–365.
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2013. Comment on ``Length Scale Dependence of DNA Mechanical Properties''. Phys. Rev. Lett.. 111
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2013. Comment on ’Length scale dependence of DNA mechanical properties’. Phys. Rev. Lett.. 111:179801.
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1991. A combined study of aggregation, membrane affinity and pore activity of natural and modified melittin. Biochim. Biophys. Acta. 1069:77–86.
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2015. Combined Experimental and Simulation Studies Suggest a Revised Mode of Action of the Anti-Alzheimer Disease Drug NQ-Trp. Chemistry-a European Journal. 21:12657–12666.
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1997. Collective-variable Monte Carlo simulation of DNA. J. Comp. Chem.. 18:2001–2011.
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2011. Coherent vibrational energy transfer along a peptide helix. J. Chem. Phys.. 134
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2011. Coherent Excitation Transfer Driven by Torsional Dynamics: a Model Hamiltonian for PPV Type Systems. Zeitschrift Für Physikalische Chemie. 255:541–551.
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2013. Coarse-Grained Simulations of RNA and DNA Duplexes. J. Phys. Chem. B. 117:8047–8060.
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2016. Coarse-Grained Simulations Complemented by Atomistic Molecular Dynamics Provide New Insights into Folding and Unfolding of Human Telomeric G-Quadruplexes. J. Chem. Theory Comput.. 12:6077–6097.
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2007. Coarse-grained protein molecular dynamics simulations. J. Chem. Phys.. 126:025101.
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2007. A coarse-grained protein force field for folding and structure prediction. Proteins: Struct., Funct., Bioinf.. 69:394–408.