Publications
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2012. The Coarse-Grained OPEP Force Field for Non-Amyloid and Amyloid Proteins. J. Phys. Chem. B. 116:8741–8752.
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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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2012. Configurational entropy: an improvement of the quasiharmonic approximation using configurational temperature. Phys. Chem. Chem. Phys.. 14:877–886.
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2012. Delivering the native structures of peptides from computer simulations and predicted NMR proton chemical shifts. J. Pept. Sci.. 18:S38.
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2012. Distinct Dimerization for Various Alloforms of the Amyloid-Beta Protein: A beta(1-40), A beta(1-42), and A beta(1-40)(D23N). J. Phys. Chem. B. 116:4043–4055.
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2012. Early Stage of the Dehydrogenation of NaAlH4 by Ab Initio Rare Event Simulations. The Journal of Physical Chemistry C. 116:19636–19643.
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2012. Flexibility and binding affinity in protein-ligand, protein-protein and multi-component protein interactions: limitations of current computational approaches. Journal of the Royal Society Interface. 9:20–33.
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2012. General Anesthetics Predicted to Block the GLIC Pore with Micromolar Affinity. Plos Comput. Biol.. 8:e1002532.
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2012. Intermediate closed channel state(s) precede(s) activation in the ATP-gated P2X2 receptor. Channels (austin). 6:398–402.
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2012. Involvement of the cysteine-rich head domain in activation and desensitization of the P2X1 receptor. Proceedings of the National Academy of Sciences of the United States of America. 109:11396–11401.
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2012. Ligand-gated ion channels: new insights into neurological disorders and ligand recognition. Chem. Rev.. 112:6285–6318.
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2012. Magnitude and molecular origin of water slowdown next to a protein. J. Am. Chem. Soc.. 134:4116–4119.
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2012. Mixing atomistic and coarse grain solvation models for MD simulations: let WT4 handle the bulk. Jctc.
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2012. Modeling complex biological systems: From solution chemistry to membranes and channels. Pure Appl. Chem.. ASAP
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2012. A novel Locally Closed Conformation of a Bacterial Pentameric Proton-gated Ion Channel. Nature Structural & Molecular Biology.
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2012. PEP-FOLD: an updated de novo structure prediction server for both linear and disulfide bonded cyclic peptides. Nucleic Acids Res.. 40:W288-W293.
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2012. Rate limit of protein elastic response is tether dependent. Proc. Natl. Acad. Sci. U.s.a.. 109:14416–14421.
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2012. Structure-function analysis of the NFL-TBS.40-63 peptide corresponding to the binding site of tubulin on the light neurofilament subunit. Plos One. 7:e49436.
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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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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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2012. Structures of A beta 17-42 Trimers in Isolation and with Five Small-Molecule Drugs Using a Hierarchical Computational Procedure. J. Phys. Chem. B. 116:8412–8422.
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2012. Substitutions at residue 211 in the prion protein drive a switch between CJD and GSS syndrome, a new mechanism governing inherited neurodegenerative disorders. Hum. Mol. Genet.. 21:5417–5428.
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2012. Thermal fluctuations of haemoglobin from different species: adaptation to temperature via conformational dynamics. J. R. Soc. Interface. 9:2845–2855.
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2012. Tightening of the ATP-binding sites induces the opening of P2X receptor channels. Embo J.. 31:2134–2143.
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2012. Theoretical study on a series of push-pull molecules grafted on methacrylate copolymers serving for nonlinear optics. Int. J. Quantum Chem.. 112:2735–2742.