Publications

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Bardiaux B., Malliavin T.E, Nilges M., Mazur AK.  2006.  Comparison of different torsion angle approaches for NMR structure determination. J. Biol. Nmr. 34:153–166.
Derreumaux P, LAGANT P, VERGOTEN G.  1993.  COMPARISON OF THE IR AND RAMAN VIBRATIONAL FREQUENCIES AND INTENSITIES OF ALKANES USING THE AMBER AND SPASIBA FORCE-FIELDS - APPLICATION TO ETHANE, AND GAUCHE-N-BUTANE AND TRANS-N-BUTANE. J. Mol. Struct.. 295:223–232.
Wei GH, Mousseau N, Derreumaux P.  2004.  Complex folding pathways in a simple beta-hairpin. Proteins: Struct., Funct., Bioinf.. 56:464–474.
St-Pierre J-F, Mousseau N, Derreumaux P.  2008.  The complex folding pathways of protein A suggest a multiple-funnelled energy landscape. J. Chem. Phys.. 128:045101.
Troxler L, Baaden M, Bohmer V, Wipff G.  2000.  Complexation of M3+ lanthanide cations by calix[4]arene-CMPO ligands: A molecular dynamics study in methanol solution and at a water/chloroform interface. Supramol. Chem.. 12:27+.
Nguyen PH.  2006.  Complexity of free energy landscapes of peptides revealed by nonlinear principal component analysis. Proteins: Struct., Funct., Bioinf.. 65:898–913.
Catharina L, Lima CRibeiro, Franca A, Guimarães ACarolina R, Alves-Ferreira M, Tuffery P, Derreumaux P, Carels N.  2017.  A Computational Methodology to Overcome the Challenges Associated With the Search for Specific Enzyme Targets to Develop Drugs Against.. Bioinform Biol Insights. 11:1177932217712471.
Wei G, Mousseau N, Derreumaux P.  2007.  Computational Simulations of the Early Steps of Protein Aggregation. Prion. 1:3–8.
Ben Hamida–Reba\"ı M, Robert CH.  2010.  A computational study of a recreated G protein-GEF reaction intermediate competent for nucleotide exchange: fate of the Mg ion. Plos One. 5:e9142.
Forcellino F, Derreumaux P.  2001.  Computer simulations aimed at structure prediction of supersecondary motifs in proteins. Proteins-structure Function and Genetics. 45:159–166.
Rahaman O., Kalimeri M., Katava M., Paciaroni A., Sterpone F..  2017.  Configurational Disorder of Water Hydrogen Bond Network at the Protein Dynamical Transition. J. Phys. Chem. B. 121:6792−6798.
Nguyen PH, Derreumaux P.  2012.  Configurational entropy: an improvement of the quasiharmonic approximation using configurational temperature. Phys. Chem. Chem. Phys.. 14:877–886.
Abagyan RA, Mazur AK.  1990.  Conformational energy derivatives for polypeptides with flexible proline rings. Comput. & Chem.. 14:169–175.
Nguyen PH, Derreumaux P.  2013.  Conformational Ensemble and Polymorphism of the All-Atom Alzheimer's A beta(37-42) Amyloid Peptide Oligomers. J. Phys. Chem. B. 117:5831–5840.
Cazals F, Roth A, Dreyfus T, Mazauric D, Robert CH.  2015.  Conformational ensembles and sampled landscapes: analysis and comparison. J. Comp. Chem.. 36:1213–31.
Man VHoang, Nguyen PH, Derreumaux P.  2017.  Conformational Ensembles of the Wild-Type and S8C Aβ1-42 Dimers.. J Phys Chem B. 121(11):2434-2442.
Hénin J., Schulten K., Chipot C.  2006.  Conformational equilibrium in alanine-rich peptides probed by reversible stretching simulations. J. Phys. Chem. B. 110:16718–16723.
Faraldo-Gomez JD, Forrest LR, Baaden M, Bond PJ, Domene C, Patargias G, Cuthbertson J, Sansom MSP.  2004.  Conformational sampling and dynamics of membrane proteins from 10-nanosecond computer simulations. Proteins: Struct., Funct., Bioinf.. 57:783–791.
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.
Nguyen PH.  2007.  Conformational states and folding pathways of peptides revealed by principal-independent component analyses. Proteins: Struct., Funct., Bioinf.. 67:579–592.
Derreumaux P, WILSON KJ, VERGOTEN G, PETICOLAS WL.  1989.  CONFORMATIONAL STUDIES OF NEUROACTIVE LIGANDS .1. FORCE-FIELD AND VIBRATIONAL-SPECTRA OF CRYSTALLINE ACETYLCHOLINE. J. Phys. Chem.. 93:1338–1350.
WILSON KJ, Derreumaux P, VERGOTEN G, PETICOLAS WL.  1989.  CONFORMATIONAL STUDIES OF NEUROACTIVE LIGANDS .2. SOLUTION-STATE CONFORMATIONS OF ACETYLCHOLINE. J. Phys. Chem.. 93:1351–1357.
Smith JC, Cournia Z, Taly A, Tournier AL, Mihailescu D, G Ullmann M.  2004.  Conformational transitions in proteins and membranes. Novel Approaches to the Structure and Dynamics of Liquids: Experiments, Theories and Simulations. :485–502.
Chen W, Mousseau N, Derreumaux P.  2006.  The conformations of the amyloid-beta (21-30) fragment can be described by three families in solution. J. Chem. Phys.. 125:084911.
Batista PR, Robert CH, Maréchal J-D, Ben Hamida–Reba\"ı M, Pascutti P, Bisch PM, Perahia DP.  2010.  Consensus Modes, a robust description of protein collective motions from multiple-minima normal mode analysis–application to the HIV-1 protease.. Phys. Chem. Chem. Phys.. 12:2850–2859.

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