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  1. Article ; Online: Vibrational Circular Dichroism Spectroscopy with a Classical Polarizable Force Field: Alanine in the Gas and Condensed Phases.

    Bowles, Jessica / Jähnigen, Sascha / Agostini, Federica / Vuilleumier, Rodolphe / Zehnacker, Anne / Calvo, Florent / Clavaguéra, Carine

    Chemphyschem : a European journal of chemical physics and physical chemistry

    2024  Volume 25, Issue 8, Page(s) e202300982

    Abstract: Polarizable force fields are an essential component for the chemically accurate modeling of complex molecular systems with a significant degree of fluxionality, beyond harmonic or perturbative approximations. In this contribution we examine the ... ...

    Abstract Polarizable force fields are an essential component for the chemically accurate modeling of complex molecular systems with a significant degree of fluxionality, beyond harmonic or perturbative approximations. In this contribution we examine the performance of such an approach for the vibrational spectroscopy of the alanine amino acid, in the gas and condensed phases, from the Fourier transform of appropriate time correlation functions generated along molecular dynamics (MD) trajectories. While the infrared (IR) spectrum only requires the electric dipole moment, the vibrational circular dichroism (VCD) spectrum further requires knowledge of the magnetic dipole moment, for which we provide relevant expressions to be used with polarizable force fields. The AMOEBA force field was employed here to model alanine in the neutral and zwitterionic isolated forms, solvated by water or nitrogen, and as a crystal. Within this framework, comparison of the electric and magnetic dipole moments to those obtained with nuclear velocity perturbation theory based on density-functional theory for the same MD trajectories are found to agree well with one another. The statistical convergence of the IR and VCD spectra is examined and found to be more demanding in the latter case. Comparisons with experimental frequencies are also provided for the condensed phases.
    Language English
    Publishing date 2024-03-04
    Publishing country Germany
    Document type Journal Article
    ZDB-ID 2025223-7
    ISSN 1439-7641 ; 1439-4235
    ISSN (online) 1439-7641
    ISSN 1439-4235
    DOI 10.1002/cphc.202300982
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  2. Article ; Online: Prion-like properties of Tau assemblies.

    Clavaguera, Florence / Duyckaerts, Charles / Haïk, Stéphane

    Current opinion in neurobiology

    2020  Volume 61, Page(s) 49–57

    Abstract: Emerging evidences linking pathological mechanisms of prions and tauopathies are accumulating. However, Tau assemblies do not yet fulfill all the criteria of prions. Here, we review recent data pointing similarities between prions and tauopathies and ... ...

    Abstract Emerging evidences linking pathological mechanisms of prions and tauopathies are accumulating. However, Tau assemblies do not yet fulfill all the criteria of prions. Here, we review recent data pointing similarities between prions and tauopathies and discuss the still existing uncertainties.
    MeSH term(s) Humans ; Prions ; Tauopathies ; tau Proteins
    Chemical Substances Prions ; tau Proteins
    Language English
    Publishing date 2020-01-07
    Publishing country England
    Document type Journal Article ; Review
    ZDB-ID 1078046-4
    ISSN 1873-6882 ; 0959-4388
    ISSN (online) 1873-6882
    ISSN 0959-4388
    DOI 10.1016/j.conb.2019.11.022
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    In stock of ZB MED Cologne/Königswinter

    Zs.A 3260: Show issues Location:
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  3. Article ; Online: Influence of the environment on the infrared spectrum of alanine: An effective mode analysis.

    Bowles, Jessica / Jähnigen, Sascha / Vuilleumier, Rodolphe / Calvo, Florent / Clavaguéra, Carine / Agostini, Federica

    The Journal of chemical physics

    2023  Volume 158, Issue 9, Page(s) 94305

    Abstract: The vibrational spectrum of the alanine amino acid was computationally determined in the infrared range 1000-2000 ... ...

    Abstract The vibrational spectrum of the alanine amino acid was computationally determined in the infrared range 1000-2000 cm
    Language English
    Publishing date 2023-03-08
    Publishing country United States
    Document type Journal Article
    ZDB-ID 3113-6
    ISSN 1089-7690 ; 0021-9606
    ISSN (online) 1089-7690
    ISSN 0021-9606
    DOI 10.1063/5.0135608
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    In stock of ZB MED Bonn / Germany

    Z 4' 49/16: Show issues

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  4. Article ; Online: Manifolds of low energy structures for a magic number of hydrated sulfate: SO

    Clavaguéra, Carine / Thaunay, Florian / Ohanessian, Gilles

    Physical chemistry chemical physics : PCCP

    2021  Volume 23, Issue 42, Page(s) 24428–24438

    Abstract: Low energy structures of ... ...

    Abstract Low energy structures of SO
    Language English
    Publishing date 2021-11-03
    Publishing country England
    Document type Journal Article
    ZDB-ID 1476244-4
    ISSN 1463-9084 ; 1463-9076
    ISSN (online) 1463-9084
    ISSN 1463-9076
    DOI 10.1039/d1cp03123f
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  5. Article ; Online: The prion-like propagation hypothesis in Alzheimer's and Parkinson's disease.

    Duyckaerts, Charles / Clavaguera, Florence / Potier, Marie-Claude

    Current opinion in neurology

    2019  Volume 32, Issue 2, Page(s) 266–271

    Abstract: Purpose of review: This study, taking the example of Alzheimer's and Parkinson's diseases, presents the experimental and human data that support the hypothesis that Aβ, tau, and α-synuclein may seed and propagate the pathology and consider the potential ...

    Abstract Purpose of review: This study, taking the example of Alzheimer's and Parkinson's diseases, presents the experimental and human data that support the hypothesis that Aβ, tau, and α-synuclein may seed and propagate the pathology and consider the potential clinical consequences.
    Recent findings: Aβ aggregates transmit Aβ pathology to experimental animals. Interhuman transmission of Aβ pathology has also been observed in iatrogenic Creutzfeldt-Jakob disease, or after dural graft. Tau aggregates also transmit the pathology to mice when injected in the brain and propagates along neuronal pathways. Evidence of interhuman transmission is weak. Finally α-synuclein aggregates, when injected in specific areas of the brain may recapitulate Lewy pathology of Parkinson's disease but there is currently no hint of human to human transmission.
    Summary: Since the first evidence that at least Aβ pathology of Alzheimer's disease could be transmitted to the animal, data have accumulated indicating that misfolded proteins characteristic of neurodegenerative diseases may seed and propagate pathology in a prion-like manner. The term propagon has been proposed to describe those proteins that act as prions at different levels. Taking the example of Alzheimer's and Parkinson's diseases, the experimental and human data supporting the hypothesis that Aβ, tau, and α-synuclein are indeed propagons are presented with their clinical consequences.
    MeSH term(s) Alzheimer Disease/etiology ; Amyloid beta-Peptides ; Humans ; Parkinson Disease/etiology ; Prion Diseases ; Prions ; alpha-Synuclein ; tau Proteins
    Chemical Substances Amyloid beta-Peptides ; Prions ; alpha-Synuclein ; tau Proteins
    Language English
    Publishing date 2019-03-18
    Publishing country England
    Document type Journal Article ; Research Support, Non-U.S. Gov't ; Review
    ZDB-ID 1182686-1
    ISSN 1473-6551 ; 1350-7540
    ISSN (online) 1473-6551
    ISSN 1350-7540
    DOI 10.1097/WCO.0000000000000672
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    In stock of ZB MED Cologne/Königswinter

    Zs.A 2524: Show issues Location:
    Je nach Verfügbarkeit (siehe Angabe bei Bestand)
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  6. Article ; Online: The Prion-Like Behavior of Assembled Tau in Transgenic Mice.

    Clavaguera, Florence / Tolnay, Markus / Goedert, Michel

    Cold Spring Harbor perspectives in medicine

    2017  Volume 7, Issue 10

    Abstract: Tauopathies constitute neurodegenerative diseases that are characterized by the intracellular deposition of filaments made of hyperphosphorylated tau protein. The pattern of tau deposition in Alzheimer's disease follows a stereotypical progression, with ... ...

    Abstract Tauopathies constitute neurodegenerative diseases that are characterized by the intracellular deposition of filaments made of hyperphosphorylated tau protein. The pattern of tau deposition in Alzheimer's disease follows a stereotypical progression, with the first lesions appearing in the locus coeruleus and entorhinal cortex, from where they appear to spread to the hippocampus and neocortex. Propagation of pathological tau is also characteristic of argyrophilic grain disease, where the lesions seem to spread through distinct regions of the limbic system. In chronic traumatic encephalopathy, tauopathy appears to spread from the neocortex to the brainstem. These findings implicate neuron-to-neuron propagation of tau aggregates. Isoform compositions and morphologies of tau filaments can differ between tauopathies, which is consistent with the existence of distinct tau strains. Here, we review recent findings that support prion-like mechanisms in the pathogenesis of tauopathies through the experimental use of transgenic mice.
    MeSH term(s) Alzheimer Disease/metabolism ; Animals ; Brain/metabolism ; Brain/pathology ; Disease Models, Animal ; Humans ; Locus Coeruleus ; Mice ; Mice, Transgenic ; Prions/metabolism ; Tauopathies/genetics ; Tauopathies/metabolism ; tau Proteins/genetics ; tau Proteins/metabolism
    Chemical Substances Prions ; tau Proteins
    Language English
    Publishing date 2017-10-03
    Publishing country United States
    Document type Journal Article ; Review
    ISSN 2157-1422
    ISSN (online) 2157-1422
    DOI 10.1101/cshperspect.a024372
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  7. Article ; Online: Strategy for Modeling the Infrared Spectra of Ion-Containing Water Drops.

    Thaunay, Florian / Jana, Chandramohan / Clavaguéra, Carine / Ohanessian, Gilles

    The journal of physical chemistry. A

    2018  Volume 122, Issue 3, Page(s) 832–842

    Abstract: Hydrated ions are ubiquitous in environmental and biological media. Understanding the perturbation exerted by an ion on the water hydrogen bond network is possible in the nanodrop regime by recording vibrational spectra in the O-H bond stretching region. ...

    Abstract Hydrated ions are ubiquitous in environmental and biological media. Understanding the perturbation exerted by an ion on the water hydrogen bond network is possible in the nanodrop regime by recording vibrational spectra in the O-H bond stretching region. This has been achieved experimentally in recent years by forming gaseous ions containing tens to hundreds of water molecules and recording their infrared photodissociation spectra. In this paper, we demonstrate the capabilities of a modeling strategy based on an extension of the AMOEBA polarizable force field to implement water atomic charge fluctuations along with those of intramolecular structure along the dynamics. This supplementary flexibility of nonbonded interactions improves the description of the hydrogen bond network and, therefore, the spectroscopic response. Finite temperature IR spectra are obtained from molecular dynamics simulations by computing the Fourier transform of the dipole moment autocorrelation function. Simulations of 1-2 ns are required for extensive sampling in order to reproduce the experimental spectra. Furthermore, bands are assigned with the driven molecular dynamics approach. This method package is shown to compare successfully with experimental spectra for 11 ions in water drops containing 36-100 water molecules. In particular, band frequency shifts of the free O-H stretching modes at the cluster surface are well reproduced as a function of both ion charge and drop size.
    Language English
    Publishing date 2018-01-25
    Publishing country United States
    Document type Journal Article
    ISSN 1520-5215
    ISSN (online) 1520-5215
    DOI 10.1021/acs.jpca.7b10554
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  8. Article ; Online: Infrared Spectra of Deprotonated Dicarboxylic Acids: IRMPD Spectroscopy and Empirical Valence-Bond Modeling.

    Thaunay, Florian / Calvo, Florent / Nicol, Edith / Ohanessian, Gilles / Clavaguéra, Carine

    Chemphyschem : a European journal of chemical physics and physical chemistry

    2019  Volume 20, Issue 6, Page(s) 803–814

    Abstract: Experimental infrared multiple-photon dissociation (IRMPD) spectra recorded for a series of deprotonated dicarboxylic acids, ... ...

    Abstract Experimental infrared multiple-photon dissociation (IRMPD) spectra recorded for a series of deprotonated dicarboxylic acids, HO
    Language English
    Publishing date 2019-02-27
    Publishing country Germany
    Document type Journal Article ; Research Support, Non-U.S. Gov't
    ZDB-ID 2025223-7
    ISSN 1439-7641 ; 1439-4235
    ISSN (online) 1439-7641
    ISSN 1439-4235
    DOI 10.1002/cphc.201800947
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  9. Article ; Online: Prion-like mechanisms in the pathogenesis of tauopathies and synucleinopathies.

    Goedert, Michel / Falcon, Ben / Clavaguera, Florence / Tolnay, Markus

    Current neurology and neuroscience reports

    2014  Volume 14, Issue 11, Page(s) 495

    Abstract: Neurodegenerative diseases, including Alzheimer's disease and Parkinson's disease, are characterized by the abnormal aggregation of a small number of intracellular proteins, with tau and α-synuclein being the most commonly affected. Until recently, the ... ...

    Abstract Neurodegenerative diseases, including Alzheimer's disease and Parkinson's disease, are characterized by the abnormal aggregation of a small number of intracellular proteins, with tau and α-synuclein being the most commonly affected. Until recently, the events leading to aggregate formation were believed to be entirely cell-autonomous, with protein misfolding occurring independently in many cells. It is now believed that protein aggregates form in a small number of brain cells, from which they propagate intercellularly through templated recruitment, reminiscent of the mechanisms by which prions spread through the nervous system.
    MeSH term(s) Central Nervous System/metabolism ; Humans ; Neurodegenerative Diseases/etiology ; Neurodegenerative Diseases/metabolism ; Neurodegenerative Diseases/pathology ; Prions/metabolism ; Proteostasis Deficiencies/complications ; alpha-Synuclein/metabolism ; tau Proteins/metabolism
    Chemical Substances Prions ; alpha-Synuclein ; tau Proteins
    Language English
    Publishing date 2014-10-10
    Publishing country United States
    Document type Journal Article ; Research Support, Non-U.S. Gov't ; Review
    ZDB-ID 2057363-7
    ISSN 1534-6293 ; 1528-4042
    ISSN (online) 1534-6293
    ISSN 1528-4042
    DOI 10.1007/s11910-014-0495-z
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    In stock of ZB MED Cologne/Königswinter

    Zs.A 5549: Show issues Location:
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  10. Article ; Online: Intercellular transfer of tau aggregates and spreading of tau pathology: Implications for therapeutic strategies.

    Clavaguera, Florence / Grueninger, Fiona / Tolnay, Markus

    Neuropharmacology

    2014  Volume 76 Pt A, Page(s) 9–15

    Abstract: Filaments made of hyperphosphorylated tau protein are encountered in a group of neurodegenerative disorders termed tauopathies. The most prevalent tauopathy, Alzheimer's disease (AD), additionally presents with extracellular deposits of the amyloid-β ... ...

    Abstract Filaments made of hyperphosphorylated tau protein are encountered in a group of neurodegenerative disorders termed tauopathies. The most prevalent tauopathy, Alzheimer's disease (AD), additionally presents with extracellular deposits of the amyloid-β peptide (Aβ). Current symptomatic treatments have shown short term benefits in reducing cognitive symptoms as well as behavioral abnormalities in patients with mild to moderate AD but there is still no effective treatment to prevent or reverse AD. For decades, the amyloid cascade hypothesis of AD dominated basic research and focused pharmaceutical interest on Aβ. However, the existence of tauopathies that are devoid of Aβ deposits, together with the discovery of mutations in the tau gene leading to frontotemporal dementia with parkinsonism linked to chromosome 17 (FTDP-17T), confirmed the importance of tau per se in disease. Tau became an interesting disease target in its own right. We will review here recent research on cell-to-cell propagation of tau pathology, which we believe to be central to disease progression, and discuss tau immunotherapy in the light of these findings. This article is part of the Special Issue entitled 'The Synaptic Basis of Neurodegenerative Disorders'.
    MeSH term(s) Animals ; Brain/immunology ; Brain/metabolism ; Brain/pathology ; Disease Models, Animal ; Humans ; Immunization ; Tauopathies/drug therapy ; Tauopathies/metabolism ; tau Proteins/genetics ; tau Proteins/immunology ; tau Proteins/metabolism
    Chemical Substances tau Proteins
    Language English
    Publishing date 2014-01
    Publishing country England
    Document type Journal Article ; Research Support, Non-U.S. Gov't ; Review
    ZDB-ID 218272-5
    ISSN 1873-7064 ; 0028-3908
    ISSN (online) 1873-7064
    ISSN 0028-3908
    DOI 10.1016/j.neuropharm.2013.08.037
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    In stock of ZB MED Cologne/Königswinter

    Ui I Zs.242: Show issues Location:
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