Publications
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Author [ Title
] Type Year Filters: Author is Derreumaux, Philippe [Clear All Filters]
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2007. A coarse-grained protein force field for folding and structure prediction. Proteins: Struct., Funct., Bioinf.. 69:394–408.
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2007. Coarse-grained protein molecular dynamics simulations. J. Chem. Phys.. 126:025101.
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2016. Coarse-Grained Simulations Complemented by Atomistic Molecular Dynamics Provide New Insights into Folding and Unfolding of Human Telomeric G-Quadruplexes. J. Chem. Theory Comput.. 12:6077–6097.
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2013. Coarse-Grained Simulations of RNA and DNA Duplexes. J. Phys. Chem. B. 117:8047–8060.
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2015. Combined Experimental and Simulation Studies Suggest a Revised Mode of Action of the Anti-Alzheimer Disease Drug NQ-Trp. Chemistry-a European Journal. 21:12657–12666.
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2015. Communication: Multiple atomistic force fields in a single enhanced sampling simulation. J. Chem. Phys.. 143:021101.
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2015. Communication: Multiple atomistic force fields in a single enhanced sampling simulation.. The Journal of Chemical Physics. 143:021101–021101.
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2013. Communication: Simulated tempering with fast on-the-fly weight determination. J. Chem. Phys.. 138:061102.
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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.
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2004. Complex folding pathways in a simple beta-hairpin. Proteins: Struct., Funct., Bioinf.. 56:464–474.
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2008. The complex folding pathways of protein A suggest a multiple-funnelled energy landscape. J. Chem. Phys.. 128:045101.
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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.
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2007. Computational Simulations of the Early Steps of Protein Aggregation. Prion. 1:3–8.
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2001. Computer simulations aimed at structure prediction of supersecondary motifs in proteins. Proteins-structure Function and Genetics. 45:159–166.
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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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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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2017. Conformational Ensembles of the Wild-Type and S8C Aβ1-42 Dimers.. J Phys Chem B. 121(11):2434-2442.
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1989. CONFORMATIONAL STUDIES OF NEUROACTIVE LIGANDS .1. FORCE-FIELD AND VIBRATIONAL-SPECTRA OF CRYSTALLINE ACETYLCHOLINE. J. Phys. Chem.. 93:1338–1350.
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1989. CONFORMATIONAL STUDIES OF NEUROACTIVE LIGANDS .2. SOLUTION-STATE CONFORMATIONS OF ACETYLCHOLINE. J. Phys. Chem.. 93:1351–1357.
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2006. The conformations of the amyloid-beta (21-30) fragment can be described by three families in solution. J. Chem. Phys.. 125:084911.
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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.
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2009. The Conversion of Helix H2 to beta-Sheet Is Accelerated in the Monomer and Dimer of the Prion Protein upon T183A Mutation. J. Phys. Chem. B. 113:6942–6948.
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2004. The C-terminal domain of Escherichia coli Hfq increases the stability of the hexamer. Eur. J. Biochem.. 271:1258–1265.
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2019. C-Terminal Plays as the Possible Nucleation of the Self-Aggregation of the S-Shape Aβ Tetramer in Solution: Intensive MD Study.. ACS Omega. 4(6):11066-11073.
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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.