Publications

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Perales-Calvo J, Giganti D, Stirnemann G, Garcia-Manyes S.  2018.  The force-dependent mechanism of DnaK-mediated mechanical folding. Sci Adv. 4:eaaq0243.
Dauchez M, LAGANT P, Derreumaux P, VERGOTEN G, SEKKAL M, SOMBRET B.  1994.  FORCE-FIELD AND VIBRATIONAL-SPECTRA OF OLIGOSACCHARIDES WITH DIFFERENT GLYCOSIDIC LINKAGES .2. MALTOSE MONOHYDRATE, CELLOBIOSE AND GENTIOBIOSE. Spectrochimica Acta Part A-molecular and Biomolecular Spectroscopy. 50:105–118.
Dauchez M, Derreumaux P, LAGANT P, VERGOTEN G, SEKKAL M, LEGRAND P.  1994.  FORCE-FIELD AND VIBRATIONAL-SPECTRA OF OLIGOSACCHARIDES WITH DIFFERENT GLYCOSIDIC LINKAGES .1. TREHALOSE DIHYDRATE, SOPHOROSE MONOHYDRATE AND LAMINARIBIOSE. Spectrochimica Acta Part A-molecular and Biomolecular Spectroscopy. 50:87–104.
Beedle AEM, Mora M, Davis CT, Snijders AP, Stirnemann G, Garcia-Manyes S.  2018.  Forcing the reversibility of a mechanochemical reaction. Nat Commun. 9:3155.
Hénin J, Baaden M, Taly A.  2014.  Foundations of Biomolecular Simulations: A Critical Introduction to Homology Modeling, Molecular Dynamics Simulations, and Free Energy Calculations of Membrane Proteins. Membrane Proteins Production for Structural Analysis. :347–392.
Nguyen PHoang, Stock G, Mittag E, Hu CK, Li MS.  2005.  Free energy landscape and folding mechanism of a beta-hairpin in explicit water: A replica exchange molecular dynamics study. Proteins: Struct., Funct., Bioinf.. 61:795–808.
Batista PR, Pandey G, Bisch PM, Pascutti PG, Perahia D, Robert CH.  2011.  Free energy profiles along consensus normal modes provide insight into HIV-1 protease flap opening. J. Chem. Theor. Comput.. 7:2348–52.
Chebaro Y, Derreumaux P.  2008.  Free energy surface of Abeta(16-22) complexed by N-methylated Abeta16-22 inhibitors. Publication Series of the John von Neumann Institute for Computing NIC Series. 40:177–179.
Riccardi L, Nguyen PHoang, Stock G.  2009.  Free-Energy Landscape of RNA Hairpins Constructed via Dihedral Angle Principal Component Analysis. J. Phys. Chem. B. 113:16660–16668.
Férey N, Delalande O., Grasseau G., Baaden M.  2008.  From Interactive to Immersive Molecular Dynamics. Workshop on Virtual Reality Interaction and Physical Simulation (VRIPHYS 08 - Eurographics). :89–96.
Derreumaux P.  1999.  From polypeptide sequences to structures using Monte Carlo simulations and an optimized potential. J. Chem. Phys.. 111:2301–2310.
Sommer B, Baaden M, Krone M, Woods A.  2018.  From Virtual Reality to Immersive Analytics in Bioinformatics.. J Integr Bioinform. 15(2)
Sacquin-Mora S, Delalande O., Baaden M.  2010.  Functional Modes and Residue Flexibility Control the Anisotropic Response of Guanylate Kinase to Mechanical Stress. Biophys. J.. 99:3412–3419.
Chavent M, Piuzzi M, Tek A, Baaden M.  2011.  FvNano: A Virtual Laboratory to Manipulate Molecular Systems. 1st IEEE symposium on biological data visualization, Providence, RI @ ieee visweek, 2011, N# 136.
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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.
Timsit Y, Moras D..  1991.  Groove-backbone interaction in B-DNA. Implication for DNA condensation and recombination. J. Mol. Biol.. 221:919–940.
Bishop G.A, Parody-Morreale A., Robert C., Gill S.J and.  1987.  Gas-solution microcalorimeter for determining heat binding curves. Rev. Sci. Instr.. 58:632–638.
Calimet N., Simoes M., Changeux J.P, Karplus M., Taly A, Cecchini M..  2013.  A gating mechanism of pentameric ligand-gated ion channels. Proc. Natl. Acad. Sci. U.s.a.. 110:E3987–3996.
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.
Gresh N, Derreumaux P.  2003.  Generating conformations for two zinc-binding sites of HIV-1 nucleocapsid protein from random conformations by a hierarchical procedure and polarizable force field. J. Phys. Chem. B. 107:4862–4870.
Derreumaux P.  2000.  Generating ensemble averages for small proteins from extended conformations by Monte Carlo simulations. Phys. Rev. Lett.. 85:206–209.
Gros P.-E., Férey N, Hérisson J., Gherbi R..  2004.  GenoMEDIA, a Midlleware Platform for Distributed Genomic Information. International Conference on Information & Communication Technologies: from Theory to Applications (ICTTA 2004 - IEEE).
Prévost C, Takahashi M..  2003.  Geometry of the DNA strands within the RecA nucleofilament: role in homologous recombination. Q. Rev. Biophys.. 36:429–53.
Petuhov M.G, Dorofeyev V.E, Abagyan R.A, Mazur AK.  1992.  Global optimization of conformation energy of polypeptides by tunnel algorithm. Biophysics. 37:226–230.
Zaffagnini M, Marchand CH, Malferrari M, Murail S, Bonacchi S, Genovese D, Montalti M, Venturoli G, Falini G, Baaden M et al..  2019.  Glutathionylation primes soluble glyceraldehyde-3-phosphate dehydrogenase for late collapse into insoluble aggregates.. Proc Natl Acad Sci U S A. 116(51):26057-26065.

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