Publications

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2014
Oteri F, Ciaccafava A, Poulpiquet A, Baaden M, Lojou E, Sacquin-Mora S.  2014.  The weak, fluctuating, dipole moment of membrane-bound hydrogenase from Aquifex aeolicus accounts for its adaptability to charged electrodes. Phys. Chem. Chem. Phys.. 16:11318–11322.
2013
Fogarty AC, Duboué-Dijon E, Sterpone F, Hynes JT, Laage D.  2013.  Biomolecular hydration dynamics: a jump model perspective. Chem. Soc. Rev.. 42:5672–5683.
Rahaman O., Melchionna S., Laage D., Sterpone F..  2013.  The effect of protein composition on hydration dynamics. Phys. Chem. Chem. Phys.. 15:3570–3576.
Viet MHoang, Nguyen PHoang, Ngo STung, Li MSuan, Derreumaux P.  2013.  Effect of the Tottori Familial Disease Mutation (D7N) on the Monomers and Dimers of A beta(40) and A beta(42). Acs Chem. Neurosci.. 4:1446–1457.
Lv Z., Tek A., Da Silva F., Empereur-mot C., Chavent M, Baaden M.  2013.  Game on, science - how video game technology may help biologists tackle visualization challenges. Plos One. 8:e57990.
Bocahut A., Derrien V., Bernad S., Sebban P., Sacquin-Mora S, Guittet E., Lescop E..  2013.  Heme orientation modulates histidine dissociation and ligand binding kinetics in the hexacoordinated human neuroglobin. J. Biol. Inorg. Chem.. 18:111–122.
Dreher M., Piuzzi M., Turki A., Chavent M, Baaden M, Férey N, Limet S., Raffin B., Robert S..  2013.  Interactive Molecular Dynamics: Scaling up to Large Systems.. Procedia Comput. Sci.. 18:20–29.
Stirnemann G, Wernersson E, Jungwirth P, Laage D.  2013.  Mechanisms of acceleration and retardation of water dynamics by ions. J. Am. Chem. Soc.. 135:11824–11831.
Lemoine D., Habermacher C., Martz A., Mery P.F, Bouquier N., Diverchy F., Taly A, Rassendren F., Specht A., Grutter T..  2013.  Optical control of an ion channel gate. Proc. Natl. Acad. Sci. U.s.a.. 110:20813–20818.
Lopes A, Sacquin-Mora S, Dimitrova V, Laine E, Ponty Y, Carbone A.  2013.  Protein-protein interactions in a crowded environment: an analysis via cross-docking simulations and evolutionary information. Plos Comput. Biol.. 9:e1003369.
Lopes A, Sacquin-Mora S, Dimitrova V, Laine E, Ponty Y, Carbone A.  2013.  Protein-protein interactions in a crowded environment: an analysis via cross-docking simulations and evolutionary information. Plos Comput. Biol.. 9:e1003369.
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.
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.
Stirnemann G, Laage D.  2012.  Communication: On the origin of the non-Arrhenius behavior in water reorientation dynamics. J. Chem. Phys.. 137
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.
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.
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
Lu Y, Wei G, Derreumaux P.  2012.  Structural, thermodynamical, and dynamical properties of oligomers formed by the amyloid NNQQ peptide: Insights from coarse-grained simulations. J. Chem. Phys.. 137:025101.
Peoc'h K, Levavasseur E, Delmont E, Laffont-Proust ADe Simone, Privat N, Chebaro Y, Bedoucha CChapuis Pi, Brandel J-P, Laquerriere A, Hauw J-LKemeny Jea et al..  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.
Peoc'h K, Levavasseur E, Delmont E, Laffont-Proust ADe Simone, Privat N, Chebaro Y, Bedoucha CChapuis Pi, Brandel J-P, Laquerriere A, Hauw J-LKemeny Jea et al..  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.
Peoc'h K, Levavasseur E, Delmont E, Laffont-Proust ADe Simone, Privat N, Chebaro Y, Bedoucha CChapuis Pi, Brandel J-P, Laquerriere A, Hauw J-LKemeny Jea et al..  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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