Search Results - "Derreumaux, P."

Theoretical study of the NLO responses of some natural and unnatural amino acids used as probe molecules by Derrar, S. N., Sekkal-Rahal, M., Derreumaux, P., Springborg, M.

“…The first hyperpolarizabilities β of the natural aromatic amino acids tryptophan and tyrosine have been investigated using several methods and basis sets. Some…”
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Helix H1 of the prion protein is rather stable against environmental perturbations: molecular dynamics of mutation and deletion variants of PrP(90-231) by Santini, S, Derreumaux, P

“…We need to understand the underlying factors that promote or reverse the amyloid-type structure of the prion protein (PrP). In an earlier study, we showed that…”
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44 Predicting and exploring complex nucleic acids architectures through a coarse-grained model by Cragnolini, T., Doutreligne, S., Baaden, M., Derreumaux, P., Pasquali, S.

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Sampling small-scale and large-scale conformational changes in proteins and molecular complexes by Yun, Mi-Ran, Mousseau, N, Derreumaux, P

“…Sampling of small-scale and large-scale motions is important in various computational tasks, such as protein-protein docking and ligand binding. Here, we…”
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Structural characterization of VGVAPG, an elastin-derived peptide by Floquet, Nicolas, Héry-Huynh, Stéphanie, Dauchez, Manuel, Derreumaux, Philippe, Tamburro, Antonio M., Alix, Alain J. P.

“…Elastic fibers are an important component of the extracellular matrix, providing elasticity and resilience to tissues that require the ability to deform…”
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ARTIST: An activated method in internal coordinate space for sampling protein energy landscapes by Yun, Mi-Ran, Lavery, R., Mousseau, N., Zakrzewska, K., Derreumaux, P.

“…We present the first applications of an activated method in internal coordinate space for sampling all‐atom protein conformations, the activation–relaxation…”
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Navigation and analysis of the energy landscape of small proteins using the activation-relaxation technique by Mousseau, Normand, Derreumaux, P, Gilbert, G

“…The resolution of the protein folding problem has been tied to the development of a detailed understanding of the configurational energy or of the free energy…”
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PEP-FOLD: an online resource for de novo peptide structure prediction by Maupetit, Julien, Derreumaux, Philippe, Tuffery, Pierre

“…Rational peptide design and large-scale prediction of peptide structure from sequence remain a challenge for chemical biologists. We present PEP-FOLD, an…”
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PEP-FOLD: an updated de novo structure prediction server for both linear and disulfide bonded cyclic peptides by Thévenet, Pierre, Shen, Yimin, Maupetit, Julien, Guyon, Frédéric, Derreumaux, Philippe, Tufféry, Pierre

“…In the context of the renewed interest of peptides as therapeutics, it is important to have an on-line resource for 3D structure prediction of peptides with…”
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Impact of the Mutation A21G (Flemish Variant) on Alzheimer’s β-Amyloid Dimers by Molecular Dynamics Simulations by Huet, Alexis, Derreumaux, Philippe

“…Soluble oligomers of the amyloid β-protein (A β) are linked to Alzheimer’s disease. Irrespective of the nature of the nucleus before fibril growth, dimers are…”
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Exploring the Early Steps of Amyloid Peptide Aggregation by Computers by Mousseau, Normand, Derreumaux, Philippe

“…The assembly of normally soluble proteins into amyloid fibrils is a hallmark of neurodegenerative diseases. Because protein aggregation is very complex,…”
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MP2 and DFT studies of β-d-neocarrabiose and β-d-neocarrabiose monohydrate by Bestaoui-Berrekhchi-Berrahma, N., Sekkal-Rahal, M., Derreumaux, P., Yousfi, N.

“…[Display omitted] •DFT relaxed iso-energetic maps were obtained for β-d-neocarrabiose and its monohydrate.•Two lower energy conformers were found out and…”
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Generating ensemble averages for small proteins from extended conformations by Monte Carlo simulations by Derreumaux, P

“…Since it is not feasible to determine the structure of every protein by experiment, algorithms delivering the folded conformation of a protein solely from its…”
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Complex folding pathways in a simple β-hairpin by Wei, Guanghong, Mousseau, Normand, Derreumaux, Philippe

“…The determination of the folding mechanisms of proteins is critical to understand the topological change that can propagate Alzheimer and Creutzfeld‐Jakobs…”
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Coarse‐grained and All‐atom Simulations towards the Early and Late Steps of Amyloid Fibril Formation by Chiricotto, Mara, Tran, Thanh Thuy, Nguyen, Phuong H., Melchionna, Simone, Sterpone, Fabio, Derreumaux, Philippe

“…Alzheimer's disease is the most common neurodegenerative disease. Experiments and computer simulations can complement one another to provide a full and…”
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Replica-exchange molecular dynamics simulations of the amyloid-beta(16-22) fragments by Nishikawa, N., Nguyen, P., Derreumaux, P., Okamoto, Y.

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Evidence that the 127–164 Region of Prion Proteins Has Two Equi-Energetic Conformations with β or α Features by Derreumaux, Philippe

“…Prion proteins cause neurodegenerative illnesses in humans and animals. The diseases are associated with a topological change from a predominantly α (PrP C) to…”
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Theoretical study on a series of push-pull molecules grafted on methacrylate copolymers serving for nonlinear optics by Derrar, S. N., Sekkal-Rahal, M., Guemra, K., Derreumaux, P.

“…The B3LYP functional combined with 6‐31G(d) basis set have been designated as the most appropriate for structural investigations of a new range of organic…”
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Sampling the Self-Assembly Pathways of KFFE Hexamers by Wei, Guanghong, Mousseau, Normand, Derreumaux, Philippe

“…The formation of amyloid fibrils is often encountered in Alzheimer’s disease, type II diabetes, and transmissible spongiform encephalopathies. In the last few…”
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PEP-FOLD: an updated de novo structure prediction server for both linear and disulfide bonded cyclic peptides by Thevenet, P., Shen, Y., Maupetit, J., Guyon, F., Derreumaux, P., Tuffery, P.

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