Publications

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Author Title Type [ Year(Asc)]
2012
Tek A., Laurent B., Piuzzi M., Lu Z., Baaden M., Delalande O., Chavent M., Férey N., Martin C., Piccinali L. et al..  2012.  Advances in Human-Protein Interaction - Interactive And Immersive Molecular Simulations.
Taly A, Charon S.  2012.  $\alpha$7 nicotinic acetylcholine receptors: a therapeutic target in the structure era. Curr. Drug Targets. 13:695–706.
Schneider S., Saladin A., Fiorucci S., Prevost C., Zacharias M.s.  2012.  ATTRACT and PTOOLS: Open source programs for protein-protein docking. Methods Mol. Biol.. 819:221–232.
Chavent M., Baaden M., Hénon E., Antonczak S..  2012.  Bientôt dans votre amphithéâtre, la chimie fera son cinéma. De la bonne utilisation des ressources informatiques pour l’enseignement : visualisation moléculaire, illustration de processus chimiques et de modèles physiques. Actualité Chimique. 363
Chebaro Y, Pasquali S, Derreumaux P.  2012.  The Coarse-Grained OPEP Force Field for Non-Amyloid and Amyloid Proteins. J. Phys. Chem. B. 116:8741–8752.
Stirnemann G, Laage D.  2012.  Communication: On the origin of the non-Arrhenius behavior in water reorientation dynamics. J. Chem. Phys.. 137
Nguyen PH, Derreumaux P.  2012.  Configurational entropy: an improvement of the quasiharmonic approximation using configurational temperature. Phys. Chem. Chem. Phys.. 14:877–886.
Thevenet P., Shen Y., Maupetit J., Guyon F., Padilla A., Derreumaux P., Tuffery P..  2012.  Delivering the native structures of peptides from computer simulations and predicted NMR proton chemical shifts. J. Pept. Sci.. 18:S38.
Cote S, Laghaei R, Derreumaux P, Mousseau N.  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.
Sterpone F, Bonella S, Meloni S.  2012.  Early Stage of the Dehydrogenation of NaAlH4 by Ab Initio Rare Event Simulations. The Journal of Physical Chemistry C. 116:19636–19643.
Tuffery P, Derreumaux P.  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.
LeBard DN, Hénin J, Eckenhoff RG, Klein ML, Brannigan G.  2012.  General Anesthetics Predicted to Block the GLIC Pore with Micromolar Affinity. Plos Comput. Biol.. 8:e1002532.
Jiang R., Taly A., Lemoine D., Martz A., Specht A., Grutter T..  2012.  Intermediate closed channel state(s) precede(s) activation in the ATP-gated P2X2 receptor. Channels (austin). 6:398–402.
Lörinczi É, Bhargava Y, Marino SF, Taly A, Kaczmarek-Hájek K, Barrantes-Freer A, Dutertre S, Grutter T, Rettinger J, Nicke A.  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.
Lemoine D, Jiang R, Taly A, Chataigneau T, Specht A, Grutter T.  2012.  Ligand-gated ion channels: new insights into neurological disorders and ligand recognition. Chem. Rev.. 112:6285–6318.
Sterpone F, Stirnemann G, Laage D.  2012.  Magnitude and molecular origin of water slowdown next to a protein. J. Am. Chem. Soc.. 134:4116–4119.
Darre L., Tek A., Baaden M., Pantano S..  2012.  Mixing atomistic and coarse grain solvation models for MD simulations: let WT4 handle the bulk. Jctc.
Laurent B., Murail S., Da Silva F., Corringer P.-J., Baaden M..  2012.  Modeling complex biological systems: From solution chemistry to membranes and channels. Pure Appl. Chem.. ASAP

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