Publications

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2018
Baaden M, Borthakur MPratim, Casanova S, Coalson R, Freger V, Gonzalez M, Góra A, Hinds B, Hirunpinyopas W, Hummer G et al..  2018.  The modelling and enhancement of water hydrodynamics: general discussion.. Faraday Discuss. 209:273-285.
Baaden M, Borthakur MPratim, Casanova S, Coalson R, Freger V, Gonzalez M, Góra A, Hinds B, Hirunpinyopas W, Hummer G et al..  2018.  The modelling and enhancement of water hydrodynamics: general discussion.. Faraday Discuss. 209:273-285.
Sterpone F, Derreumaux P, Melchionna S.  2018.  Molecular Mechanism of Protein Unfolding under Shear: A Lattice Boltzmann Molecular Dynamics Study.. J Phys Chem B. 122(5):1573-1579.
Kocsis I, Sorci M, Vanselous H, Murail S, Sanders SE, Licsandru E, Legrand Y-M, van der Lee A, Baaden M, Petersen PB et al..  2018.  Oriented chiral water wires in artificial transmembrane channels.. Sci Adv. 4(3):eaao5603.
Kocsis I, Sorci M, Vanselous H, Murail S, Sanders SE, Licsandru E, Legrand Y-M, van der Lee A, Baaden M, Petersen PB et al..  2018.  Oriented chiral water wires in artificial transmembrane channels.. Sci Adv. 4(3):eaao5603.
Sutherland GA, Grayson KJ, Adams NBP, Mermans DMJ, Jones AS, Robertson AJ, Auman DB, Brindley AA, Sterpone F, Tuffery P et al..  2018.  Probing the quality control mechanism of the twin-arginine translocase with folding variants of a -designed heme protein.. J Biol Chem. 293(18):6672-6681.
Sutherland GA, Grayson KJ, Adams NBP, Mermans DMJ, Jones AS, Robertson AJ, Auman DB, Brindley AA, Sterpone F, Tuffery P et al..  2018.  Probing the quality control mechanism of the twin-arginine translocase with folding variants of a -designed heme protein.. J Biol Chem. 293(18):6672-6681.
Berkovich R, Fernandez VI, Stirnemann G, Valle-Orero J, Fernandez JM.  2018.  Segmentation and the Entropic Elasticity of Modular Proteins. J Phys Chem Lett. 9:4707-4713.
Salari R, Joseph T, Lohia R, Hénin J, Brannigan G.  2018.  A Streamlined, General Approach for Computing Ligand Binding Free Energies and Its Application to GPCR-Bound Cholesterol.. Journal of Chemical Theory and Computation. 14:6560–6573.
Baaden M, Barboiu M, Bill RM, Casanova S, Chen C-L, Conner M, Freger V, Gong B, Góra A, Hinds B et al..  2018.  Structure and function of natural proteins for water transport: general discussion.. Faraday Discuss. 209:83-95.
Baaden M, Barboiu M, Bill RM, Casanova S, Chen C-L, Conner M, Freger V, Gong B, Góra A, Hinds B et al..  2018.  Structure and function of natural proteins for water transport: general discussion.. Faraday Discuss. 209:83-95.
Languin-Cattoën O, Melchionna S, Derreumaux P, Stirnemann G, Sterpone F.  2018.  Three Weaknesses for Three Perturbations: Comparing Protein Unfolding Under Shear, Force, and Thermal Stresses. J Phys Chem B. 122:11922-11930.
Languin-Cattoën O, Melchionna S, Derreumaux P, Stirnemann G, Sterpone F.  2018.  Three Weaknesses for Three Perturbations: Comparing Protein Unfolding Under Shear, Force, and Thermal Stresses. J Phys Chem B. 122:11922-11930.
Stirnemann G, Jungwirth P, Laage D.  2018.  Water dynamics in concentrated electrolytes: Local ion effect on hydrogen-bond jumps rather than collective coupling to ion clusters. Proc Natl Acad Sci U S A. 115:E4953-E4954.
Murail S, Vasiliu T, Neamtu A, Barboiu M, Sterpone F, Baaden M.  2018.  Water permeation across artificial I-quartet membrane channels: from structure to disorder.. Faraday Discuss. 209:125-148.
2019
Lu Y, Shi X-F, Nguyen PHoang, Sterpone F, Jr FRSalsbury, Derreumaux P.  2019.  Amyloid-β (29–42) Dimeric Conformations in Membranes Rich in Omega-3 and Omega-6 Polyunsaturated Fatty Acids. The Journal of Physical Chemistry B. 123:2687–2696.
Lu Y, Shi X-F, Nguyen PHoang, Sterpone F, Jr FRSalsbury, Derreumaux P.  2019.  Amyloid-β (29–42) Dimeric Conformations in Membranes Rich in Omega-3 and Omega-6 Polyunsaturated Fatty Acids. The Journal of Physical Chemistry B. 123:2687–2696.
Sacquin-Mora S.  2019.  Coarse-grain simulations on NMR conformational ensembles highlight functional residues in proteins.. J R Soc Interface. 16(156):20190075.
Bou-Nader C, Pecqueur L, Barraud P, Fontecave M, Tisné C, Sacquin-Mora S, Hamdane D.  2019.  Conformational Stability Adaptation of a Double-Stranded RNA-Binding Domain to Transfer RNA Ligand.. Biochemistry. 58(20):2463-2473.
Alvarez J, Irrmann O, Djaouti D, Taly A, Rampnoux O, Sauvé L.  2019.  Design games and game design: Relations between design, codesign and serious games in adult education. From UXD to LivXD: Living eXperience Design. :229–253.
Laage D, Stirnemann G.  2019.  Effect of Ions on Water Dynamics in Dilute and Concentrated Aqueous Salt Solutions. J Phys Chem B. 123:3312-3324.
Esmenjaud J-B, Stroebel D, Chan K, Grand T, David M, Wollmuth LP, Taly A, Paoletti P.  2019.  An inter-dimer allosteric switch controls NMDA receptor activity. The EMBO journal. 38
Mattei C, Taly A, Soualah Z, Saulais O, Henrion D, Guérineau NC, Verleye M, Legros C.  2019.  Involvement of the GABAA receptor α subunit in the mode of action of etifoxine. Pharmacological research. 145:104250.
Mattei C, Taly A, Soualah Z, Saulais O, Henrion D, Guérineau NC, Verleye M, Legros C.  2019.  Involvement of the GABAA receptor α subunit in the mode of action of etifoxine. Pharmacological research. 145:104250.
Maiocchi P., Derreumaux P, Sterpone F., Melchionna S..  2019.  Mesoscale biosimulations within a unified framework: from proteins to plasmids. Molecular Simulation. :1-12.

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