Publications

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[ Author(Desc)] Title Type Year
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A
A B, V L, M C, L G, M.-D D, M S-T, W C, X S, G M, P B et al..  2008.  Multiple-step virtual screening using VSM-G: Overview and validation of fast geometrical matching enrichment. J. Mol. Model.. 14:393–401.
Abagyan RA, Mazur AK.  1990.  Conformational energy derivatives for polypeptides with flexible proline rings. Comput. & Chem.. 14:169–175.
Abagyan RA, Mazur AK.  1989.  New methodology for computer-aided modelling of biomolecular structure and dynamics: 2. Local deformations and cycles. J. Biomol. Struct. Dyn.. 6:833–845.
Abel S, Sterpone F, Bandyopadhyay S, Marchi M.  2004.  Molecular Modeling and Simulations of AOT−Water Reverse Micelles in Isooctane:  Structural and Dynamic Properties. J. Phys. Chem. B. 108:19458–19466.
Abi-Ghanem J., Heddi B., Foloppe N., Hartmann B..  2010.  DNA structures from phosphate chemical shifts. Nucleic Acids Res.. 38:e18.
Adkins NL, McBryant SJ, Johnson CN, Leidy JM, Woodcock CL, Robert CH, Hansen JC, Georgel PT.  2009.  Role of nucleic acid binding in Sir3p-dependent interactions with chromatin fibers.. Biochemistry. 48:276–288.
al.) C(MBaaden.  2010.  Itinéraires Bis. Mon parcours de jeune chercheur : 13 chercheurs du CNRS témoignent..
Altis A, Nguyen PH, Hegger R, Stock G.  2007.  Dihedral angle principal component analysis of molecular dynamics simulations. J. Chem. Phys.. 126
Altis A, Otten M, Nguyen PH, Hegger R, Stock G.  2008.  Construction of the free energy landscape of biomolecules via dihedral angle principal component analysis. J. Chem. Phys.. 128
Arluison V, Derreumaux P, Allemand F, Folichon M, Hajnsdorf E, Regnier P.  2002.  Structural modelling of the Sm-like protein Hfq from Escherichia coli. J. Mol. Biol.. 320:705–712.
Arluison V, Folichon M, Marco S, Derreumaux P, Pellegrini O, Seguin J, Hajnsdorf E, Regnier P.  2004.  The C-terminal domain of Escherichia coli Hfq increases the stability of the hexamer. Eur. J. Biochem.. 271:1258–1265.
Atmane N, Dairou J, Flatters D, Martins M, Pluvinage B, Derreumaux P, Dupret J-M, Rodrigues-Lima F.  2007.  The conserved glycine/alanine residue of the active-site loop containing the putative acetylCoA-binding motif is essential for the overall structural integrity of Mesorhizobium loti arylamine N-acetyltransferase 1. Biochem. Biophys. Res. Commun.. 361:256–262.
B
B H, N F, C O, B H.  2008.  Importance of accurate DNA structures in solution: the Jun-Fos model.. J. Mol. Biol.. 382:956–70.
Baaden M, Meier C, Sansom MSP.  2003.  A molecular dynamics investigation of mono and dimeric states of the outer membrane enzyme OMPLA. J. Mol. Biol.. 331:177–189.
Baaden M., Berny F., Muzet N., Troxler L., Wipff G..  2000.  Interfacial features of assisted liquid-liquid extraction of uranyl and cesium salts: a molecular dynamics investigation. ACS Symposium Series 757. :71–85.
Baaden M, Berny F, Wipff G.  2001.  The chloroform TBP aqueous nitric acid interfacial system: a molecular dynamics investigation. J. Mol. Liq.. 90:1–9.
Baaden M, Granger P, Strich A.  2000.  Dependence of NMR isotropic shift averages and nuclear shielding tensors on the internal rotation of the functional group X about the C-X bond in seven simple vinylic derivatives H2C=CH-X. Mol. Phys.. 98:329–342.
Baaden M., Berny F., Muzet N., Schurhammer R., Wipff G..  2000.  Separation of radioactive cations by liquid-liquid extraction: computer simulations of water / oil solutions of salts and ionophores. Proceedings of the Euradwaste 1999 conference. :390–393.
Baaden M, Schurhammer R, Wipff G.  2002.  Molecular dynamics study of the uranyl extraction by tri-n-butylphosphate (TBP): Demixing of water/''oil''/TBP solutions with a comparison of supercritical CO2 and chloroform. J. Phys. Chem. B. 106:434–441.
Baaden M..  1999.  Molecular Modeling with the ChemOffice Ultra 4.5 program suite..
Baaden M, Sansom MSP.  2004.  OmpT: Molecular dynamics simulations of an outer membrane enzyme. Biophys. J.. 87:2942–2953.
Baaden M, Berny F, Madic C, Schurhammer R, Wipff G.  2003.  Theoretical studies on lanthanide cation extraction by picolinamides: Ligand-cation interactions and interfacial behavior. Solvent Extr. Ion Exch.. 21:199–220.
Baaden M, Burgard M, Wipff G.  2001.  TBP at the water-oil interface: The effect of TBP concentration and water acidity investigated by molecular dynamics simulations. J. Phys. Chem. B. 105:11131–11141.
Baaden M, Berny F, Boehme C, Muzet N, Schurhammer R, Wipff G.  2000.  Interaction of trivalent lanthanide cations with phosphoryl derivatives, amide, anisole, pyridine and triazine ligands: a quantum mechanics study. J. Alloys Compd.. 303:104–111.
Baaden M., Marrink S.J.  2013.  Coarse-grain modelling of protein-protein interactions. Curr. Opin. Struct. Biol.. 23:878–886.

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