Publications
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] Filters: Author is Philippe Derreumaux [Clear All Filters]
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2014. Atomic and Dynamic Insights into the Beneficial Effect of the 1,4-Naphthoquinon-2-yl-L-tryptophan Inhibitor on Alzheimer's A beta 1-42 Dimer in Terms of Aggregation and Toxicity. Acs Chem. Neurosci.. 5:148–159.
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2014. Coarse-Grain RNA Folding: Towards More Complex Structures. Biophys. J.. 106:283A.
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2014. Effect of the English Familial Disease Mutation (H6R) on the Monomers and Dimers of A beta 40 and A beta 42. Acs Chem. Neurosci.. 5:646–657.
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2014. Familial Alzheimer A2 V Mutation Reduces the Intrinsic Disorder and Completely Changes the Free Energy Landscape of the A beta 1-28 Monomer. J. Phys. Chem. B. 118:501–510.
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2014. Improved PEP-FOLD Approach for Peptide and Miniprotein Structure Prediction. J. Chem. Theory Comput.. 10:4745–4758.
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2014. The OPEP protein model: from single molecules, amyloid formation, crowding and hydrodynamics to DNA/RNA systems. Chem. Soc. Rev.. 43:4871–4893.
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2014. Theoretical study of the NLO responses of some natural and unnatural amino acids used as probe molecules. J. Mol. Model.. 20:2388.
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2014. Understanding Amyloid Fibril Nucleation and A beta Oligomer/Drug Interactions from Computer Simulations. Acc. Chem. Res.. 47:603–611.
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2014. UnityMol: Interactive scientific visualization for integrative biology. Large Data Analysis and Visualization (LDAV), 2014 IEEE 4th Symposium on. :109–110.
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2014. Wide Exploration of OPEP Protein Energy Landscapes using Advanced Monte Carlo Methods. Biophys. J.. 106:256A.
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2013. coarse-grained models for protein folding ang aggregation. Methods Mol. Biol.. 924:585–600.
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2013. Coarse-Grained Simulations of RNA and DNA Duplexes. J. Phys. Chem. B. 117:8047–8060.
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2013. Communication: Simulated tempering with fast on-the-fly weight determination. J. Chem. Phys.. 138:061102.
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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.
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2013. Density functional conformational study of 2-O-sulfated 3,6 anhydro-alpha-D-galactose and of neo-kappa- and iota-carrabiose molecules in gas phase and water. J. Mol. Model.. 19:893–904.
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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.
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2013. Importance of the Ion-Pair Interactions in the OPEP Coarse-Grained Force Field: Parametrization and Validation. J. Chem. Theory Comput.. 9:4574–4584.
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2013. Molecular Mechanism of the Inhibition of EGCG on the Alzheimer A beta(1-42) Dimer. J. Phys. Chem. B. 117:3993–4002.
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2013. Replica-exchange molecular dynamics simulations of the amyloid-beta(16-22) fragments. European Biophysics Journal with Biophysics Letters. 42:S68.
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2012. The Coarse-Grained OPEP Force Field for Non-Amyloid and Amyloid Proteins. J. Phys. Chem. B. 116:8741–8752.
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2012. Configurational entropy: an improvement of the quasiharmonic approximation using configurational temperature. Phys. Chem. Chem. Phys.. 14:877–886.
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2012. Delivering the native structures of peptides from computer simulations and predicted NMR proton chemical shifts. J. Pept. Sci.. 18:S38.
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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.
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2012. Flexibility and binding affinity in protein-ligand, protein-protein and multi-component protein interactions: limitations of current computational approaches. Journal of the Royal Society Interface. 9:20–33.
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2012. PEP-FOLD: an updated de novo structure prediction server for both linear and disulfide bonded cyclic peptides. Nucleic Acids Res.. 40:W288-W293.