Publications by authors named "Philippe Derreumaux"

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Multi-scale simulations of biological systems using the OPEP coarse-grained model.
Biochem Biophys Res Commun 2018 Mar 14;498(2):296-304. Epub 2017 Sep 14.
Laboratoire de Biochimie Théorique, UPR 9080, CNRS, Université Denis Diderot, Sorbonne Paris Cité, PSL Research University, IBPC, 13 Rue Pierre et Marie Curie, 75005, Paris, France. Electronic address:

Coarse-Grained Simulations Complemented by Atomistic Molecular Dynamics Provide New Insights into Folding and Unfolding of Human Telomeric G-Quadruplexes.
J Chem Theory Comput 2016 Dec 11;12(12):6077-6097. Epub 2016 Nov 11.
Institute of Biophysics, Academy of Sciences of the Czech Republic , Královopolská 135, 612 65 Brno, Czech Republic.

Electrostatics analysis of the mutational and pH effects of the N-terminal domain self-association of the major ampullate spidroin.
Soft Matter 2016 Jul 2;12(25):5600-12. Epub 2016 Jun 2.
Departamento de Física e Química, Faculdade de Ciências Farmacêuticas de Ribeirão Preto, Av. do café, s/no. - Universidade de São Paulo, BR-14040-903 Ribeirão Preto - SP, Brazil.

Combined experimental and simulation studies suggest a revised mode of action of the anti-Alzheimer disease drug NQ-Trp.
Chemistry 2015 Sep 14;21(36):12657-66. Epub 2015 Jul 14.
CNRS, LCC (Laboratoire de Chimie de Coordination), 205 route de Narbonne, BP 44099, 31077 Toulouse Cedex 4 (France) and Université de Toulouse, UPS, INPT, 31077 Toulouse Cedex 4 (France).

Epock: rapid analysis of protein pocket dynamics.
Bioinformatics 2015 May 12;31(9):1478-80. Epub 2014 Dec 12.
Laboratoire de Biochimie Théorique, CNRS, UPR9080, Univ Paris Diderot, Sorbonne Paris Cité, F-75005 Paris, France and Structural Bioinformatics and Computational Biochemistry Unit, Department of Biochemistry, University of Oxford, Oxford OX1 3QU, UK.

Amyloid β Protein and Alzheimer's Disease: When Computer Simulations Complement Experimental Studies.
Chem Rev 2015 May 19;115(9):3518-63. Epub 2015 Mar 19.
†Laboratoire de Biochimie Théorique, Institut de Biologie Physico-Chimique (IBPC), UPR9080 CNRS, Université Paris Diderot, Sorbonne Paris Cité, 13 rue Pierre et Marie Curie, 75005 Paris, France.

Molecular structure of the NQTrp inhibitor with the Alzheimer Aβ1-28 monomer.
Eur J Med Chem 2015 Feb 1;91:43-50. Epub 2014 Jul 1.
Laboratoire de Biochimie Théorique, UPR 9080 CNRS, Université Paris Diderot, Sorbonne Paris Cité, IBPC, 13 Rue Pierre et Marie Curie, 75005 Paris, France; Institut Universitaire de France, IUF, 103 Boulevard Saint-Michel, 75005 Paris, France. Electronic address:

The OPEP protein model: from single molecules, amyloid formation, crowding and hydrodynamics to DNA/RNA systems.
Chem Soc Rev 2014 Jul 23;43(13):4871-93. Epub 2014 Apr 23.
Laboratoire de Biochimie Théorique, UPR 9080 CNRS, Université Paris Diderot, Sorbonne Paris Cité, IBPC, 13 rue Pierre et Marie Curie, 75005, Paris, France.

Atomic and dynamic insights into the beneficial effect of the 1,4-naphthoquinon-2-yl-L-tryptophan inhibitor on Alzheimer's Aβ1-42 dimer in terms of aggregation and toxicity.
ACS Chem Neurosci 2014 Feb 22;5(2):148-59. Epub 2013 Nov 22.
Laboratoire de Biochimie Théorique, UPR9080 CNRS, Université Paris Diderot, Sorbonne Paris Cité, Institut de Biologie Physico-Chimique, 13 rue Pierre et Marie Curie, 75005 Paris, France.

Density functional conformational study of 2-O-sulfated 3,6 anhydro-α-D-galactose and of neo-κ- and ι-carrabiose molecules in gas phase and water.
J Mol Model 2013 Feb 20;19(2):893-904. Epub 2012 Oct 20.
L2MSM, Faculté des Sciences, Université Djillali Liabes de Sidi Bel Abbes, B.P. 89, 22000, Sidi Bel Abbes, Algeria.


Structures of Aβ17-42 trimers in isolation and with five small-molecule drugs using a hierarchical computational procedure.
J Phys Chem B 2012 Jul 10;116(29):8412-22. Epub 2012 Feb 10.
Laboratoire de Biochimie Théorique, UPR9080 CNRS, Université Paris Diderot, Sorbonne Paris Cité, Institut de Biologie Physico-Chimique, 13 rue Pierre et Marie Curie, 75005 Paris, France.

Structures and thermodynamics of Alzheimer's amyloid-beta Abeta(16-35) monomer and dimer by replica exchange molecular dynamics simulations: implication for full-length Abeta fibrillation.
J Phys Chem B 2009 May;113(21):7668-75
Laboratoire de Biochimie Théeorique, UPR 9080 CNRS, Institut de Biologie Physico Chimique et Université Paris Diderot-Paris 7, 13 rue Pierre et Marie Curie, 75005 Paris, France.


Why Is Research on Amyloid-β Failing to Give New Drugs for Alzheimer's Disease?
ACS Chem Neurosci 2017 07 6;8(7):1435-1437. Epub 2017 Jun 6.
Laboratoire de Biochimie Théorique, UPR 9080 CNRS, Université Paris Diderot, Sorbonne Paris Cité, IBPC, 13 Rue Pierre et Marie Curie, 75005 Paris, France.

A Computational Methodology to Overcome the Challenges Associated With the Search for Specific Enzyme Targets to Develop Drugs Against .
Bioinform Biol Insights 2017 12;11:1177932217712471. Epub 2017 Jun 12.
Laboratório de Modelagem de Sistemas Biológicos, Instituto Nacional de Ciência e Tecnologia de Inovação em Doenças de Populações Negligenciadas (INCT-IDPN), Centro de Desenvolvimento Tecnológico em Saúde (CDTS), Fundação Oswaldo Cruz (Fiocruz), Rio de Janeiro, Brazil.

VLITL is a major cross-β-sheet signal for fibrinogen Aα-chain frameshift variants.
Blood 2017 12 31;130(25):2799-2807. Epub 2017 Oct 31.
Institut National de la Santé et de la Recherche Médicale, Unité mixte de Recherche U_1163, Institut IMAGINE, Université Paris Descartes, Sorbonne Paris Cité, Paris, France.

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