Publications
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2006. Identification of two critical residues within the Cys-loop sequence that determine fast-gating kinetics in a pentameric ligand-gated ion channel. J. Mol. Neurosci.. 30:63–64.
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2016. Non-equivalent binding sites for Abeta1-40 on PrP determine the oligomerisation pathway. Prion. 10:S40.
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2018. Conformational entropy of a single peptide controlled under force governs protease recognition and catalysis. Proc Natl Acad Sci U S A. 115:11525-11530.
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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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2008. Comparative models of P2X2 receptor support inter-subunit ATP-binding sites. Biochem. Biophys. Res. Commun.. 375:405–409.
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2010. How cations can assist DNase I in DNA binding and hydrolysis. Plos Comput. Biol.. 6:e1001000.
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2010. Side-chain rotamer transitions at protein-protein interfaces. Proteins: Struct., Funct., Bioinf.. 78:3219–25.
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2006. Odorant Binding and Conformational Dynamics in the Odorant-binding Protein. J. Biol. Chem.. 281:29929–29937.
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1988. Enthalpy of dimerization of benzene in water. J. Phys. Chem.. 92:3623–3625.
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2008. Importance of accurate DNA structures in solution: the Jun-Fos model.. J. Mol. Biol.. 382:956–70.
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2010. Intrinsic flexibility of B-DNA: the experimental TRX scale. Nucleic Acids Res.. 38:1034–1047.
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2010. Sequence-dependent DNA flexibility mediates DNase I cleavage. J. Mol. Biol.. 395:123–133.
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2007. How complex is the dynamics of peptide folding? Phys. Rev. Lett.. 98
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2010. Exploring Multidimensional Free Energy Landscapes Using Time-Dependent Biases on Collective Variables. J. Chem. Theory Comput.. 6:35–47.
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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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2014. A predicted binding site for cholesterol on the GABAA receptor.. Biophys. J.. 106:1938–1949.
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2004. Overcoming free energy barriers using unconstrained molecular dynamics simulations. J. Chem. Phys.. 121:2904–2914.
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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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2006. Hydrogen-bonding patterns of cholesterol in lipid membranes. Chem. Phys. Lett.. 425:329–335.
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2021. Fast and Accurate Multidimensional Free Energy Integration.. J Chem Theory Comput. 17(11):6789-6798.
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2022. Human Learning for Molecular Simulations: The Collective Variables Dashboard in VMD.. J Chem Theory Comput. 18(3):1945-1956.
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2006. Probing a model of a GPCR/ligand complex in an explicit membrane environment: The human cholecystokinin-1 receptor. Biophys. J.. 90:1232–1240.
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2022. Enhanced Sampling Methods for Molecular Dynamics Simulations [Article v1.0]. Living Journal of Computational Molecular Science. 4:1583.
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2005. Insights into the recognition and association of transmembrane $\alpha$-helices. The free energy of $\alpha$-helix dimerization in glycophorin A. J. Am. Chem. Soc.. 127:8478–8484.
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2008. United-Atom Acyl Chains for CHARMM Phospholipids. J. Phys. Chem. B.. 112:7008–7015.