-
1
المؤلفون: Christoph Meier, Ignacio R. Sola, Patricia Vindel-Zandbergen
المساهمون: Departamento de Química Física [Madrid], Universidad Complutense de Madrid = Complutense University of Madrid [Madrid] (UCM), Théorie (LCAR), Laboratoire Collisions Agrégats Réactivité (LCAR), Institut de Recherche sur les Systèmes Atomiques et Moléculaires Complexes (IRSAMC), Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-Université Toulouse III - Paul Sabatier (UT3), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Centre National de la Recherche Scientifique (CNRS)-Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Centre National de la Recherche Scientifique (CNRS)-Institut de Recherche sur les Systèmes Atomiques et Moléculaires Complexes (IRSAMC), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Centre National de la Recherche Scientifique (CNRS), Université Toulouse III - Paul Sabatier (UT3), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Centre National de la Recherche Scientifique (CNRS)-Université Toulouse III - Paul Sabatier (UT3), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-Centre National de la Recherche Scientifique (CNRS)-Université Toulouse III - Paul Sabatier (UT3), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Institut de Recherche sur les Systèmes Atomiques et Moléculaires Complexes (IRSAMC), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées
المصدر: Chemical Physics
Chemical Physics, Elsevier, 2016, 478, pp.97-102. ⟨10.1016/j.chemphys.2016.04.015⟩مصطلحات موضوعية: Physics, Nuclear Theory, Continuum (design consultancy), General Physics and Astronomy, Electron, 010402 general chemistry, 01 natural sciences, Electron transport chain, 0104 chemical sciences, Electron transfer, Control theory, Yield (chemistry), 0103 physical sciences, [PHYS.PHYS.PHYS-CHEM-PH]Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph], Physical and Theoretical Chemistry, Atomic physics, Nuclear Experiment, 010306 general physics, Ultrashort pulse, ComputingMilieux_MISCELLANEOUS, Electron ionization
الوصف: We study ultrafast electron transfer between separated nuclei using local control theory. By imposing electron ionization and electron transport through the continuum, different local control formulations are used to increase the yield of retrapping the electron at the desired nuclei. The control mechanism is based on impulsive de-excitation. Both symmetric and asymmetric nuclear arrangements are analyzed, as well as the role of the nuclear motion.
الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5ef60c3608f78c988de6d7dc73fa149aTest
https://doi.org/10.1016/j.chemphys.2016.04.015Test -
2
المؤلفون: Jongwoo Lee, A. John Hart, Gregory Dreifus, Sanha Kim, Lei Liu, Sarah Grunsfeld, Ricardo Roberts, Sebastian W. Pattinson, Meghan E. Huber, Christoph Meier, Neville Hogan
المساهمون: Pattinson, SW [0000-0002-7851-7718], Apollo - University of Cambridge Repository
المصدر: Other repository
مصطلحات موضوعية: Fiber reinforcement, Materials science, Biomechanics, Wearable computer, Stiffness, Mechanical engineering, 02 engineering and technology, 010402 general chemistry, 021001 nanoscience & nanotechnology, Condensed Matter Physics, 01 natural sciences, Brace, biomechanics, 0104 chemical sciences, Electronic, Optical and Magnetic Materials, medical devices, Biomaterials, Knee braces, Electrochemistry, medicine, Polygon mesh, medicine.symptom, 0210 nano-technology, additive manufacturing
الوصف: © 2019 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim Additive manufacturing (AM) of medical devices such as orthopedic implants and hearing aids is highly attractive because of the potential of AM to match the complex form and mechanics of individual human bodies. Externally worn and implantable tissue-support devices, such as ankle or knee braces, and hernia repair mesh, offer a new opportunity for AM to mimic tissue-like mechanics and improve both patient outcomes and comfort. Here, it is demonstrated how explicit programming of the toolpath in an extrusion AM process can enable new, flexible mesh materials having digitally tailored mechanical properties and geometry. Meshes are fabricated by extrusion of thermoplastics, optionally with continuous fiber reinforcement, using a continuous toolpath that tailors the elasticity of unit cells of the mesh via incorporation of slack and modulation of filament–filament bonding. It is shown how the tensile mesh mechanics can be engineered to match the nonlinear response of muscle. An ankle brace with directionally specific inversion stiffness arising from embedded mesh is validated, and further concepts for 3D mesh devices are prototyped.
وصف الملف: application/pdf
الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::54142486f96f3485fcbb83cb10cec017Test
-
3
المؤلفون: Maximilian J. Grill, Wolfgang A. Wall, Christoph Meier
مصطلحات موضوعية: FOS: Computer and information sciences, 010407 polymers, Materials science, FOS: Physical sciences, Nonlinear finite element analysis, 01 natural sciences, Computational Engineering, Finance, and Science (cs.CE), symbols.namesake, Materials Chemistry, Physics - Biological Physics, Computer Science - Computational Engineering, Finance, and Science, Computer simulation, Numerical analysis, Interaction model, Surfaces and Interfaces, General Chemistry, Mechanics, Pull-off, 0104 chemical sciences, Surfaces, Coatings and Films, Mechanics of Materials, Biological Physics (physics.bio-ph), symbols, Adhesive, van der Waals force, Beam (structure)
الوصف: This article studies the fundamental problem of separating two adhesive elastic fibers based on numerical simulation employing a recently developed finite element model for molecular interactions between curved slender fibers. Specifically, it covers the two-sided peeling and pull-off process starting from fibers contacting along its entire length to fully separated fibers including all intermediate configurations and the well-known physical instability of snapping into contact and snapping free. We analyze the resulting force-displacement curve showing a rich and highly nonlinear system behavior arising from the interplay of adhesion, mechanical contact interaction and structural resistance against (axial, shear and bending) deformation. While similar to one-sided peeling studies from the literature, a distinct initiation and peeling phase can be observed, the two-sided peeling setup considered in the present work reveals the extended final pull-off stage as third characteristic phase. Moreover, the influence of different material and interaction parameters such as Young's modulus as well as type (electrostatic or van der Waals) and strength of adhesion is critically studied. Most importantly, it is found that the maximum force occurs in the pull-off phase for electrostatic attraction, but in the initiation phase for van der Waals adhesion. In addition to the physical system behavior, the most important numerical aspects required to simulate this challenging computational problem in a robust and accurate manner are discussed. Thus, besides the insights gained into the considered two-fiber system, this study provides a proof of concept facilitating the application of the employed model to larger and increasingly complex systems of slender fibers.
الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c70f8d5bbf091080b5c6bdd7bf82bb0cTest
-
4
المؤلفون: Tuomas P. J. Knowles, Corinna Schilling, Bernd Knöll, Stefanie Sieste, Francesco Simone Ruggeri, Christoph Meier, Christopher Meyer zu Reckendorf, Christopher V. Synatschke, Sean Harvey, David Y. W. Ng, Thomas Mack, Tanja Weil, Laura Pendi
المصدر: Advanced Healthcare Materials
Advanced Healthcare Materials 7 (2018) 11
Advanced Healthcare Materials, 7(11)مصطلحات موضوعية: neuronal growth, Fluorophore, Indoles, hybrid nanomaterial, Polymers, Growth Cones, Biomedical Engineering, Nanofibers, Pharmaceutical Science, Nanotechnology, 02 engineering and technology, peptide nanofibers, 010402 general chemistry, 01 natural sciences, Nanomaterials, Polymerization, Biomaterials, chemistry.chemical_compound, Mice, Nerve Fibers, Coated Materials, Biocompatible, Cell Adhesion, Animals, chemistry.chemical_classification, amyloid fibers, polydopamine coating, Adhesion, Polymer, 021001 nanoscience & nanotechnology, 3. Good health, 0104 chemical sciences, Supramolecular polymers, chemistry, Nanofiber, 0210 nano-technology, Peptides, Boronic acid
الوصف: Hybrid nanomaterials have shown great potential in regenerative medicine due to the unique opportunities to customize materials properties for effectively controlling cellular growth. The peptide nanofiber-mediated auto-oxidative polymerization of dopamine, resulting in stable aqueous dispersions of polydopamine-coated peptide hybrid nanofibers, is demonstrated. The catechol residues of the polydopamine coating on the hybrid nanofibers are accessible and provide a platform for introducing functionalities in a pH-responsive polymer analogous reaction, which is demonstrated using a boronic acid modified fluorophore. The resulting hybrid nanofibers exhibit attractive properties in their cellular interactions: they enhance neuronal cell adhesion, nerve fiber growth, and growth cone area, thus providing great potential in regenerative medicine. Furthermore, the facile modification by pH-responsive supramolecular polymer analog reactions allows tailoring the functional properties of the hybrid nanofibers in a reversible fashion.
وصف الملف: application/pdf; text/html; application/octet-stream
الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ea36263c7cc2bd57219e4a8f8cd0b819Test
https://doi.org/10.1002/adhm.201701485Test -
5
المؤلفون: Patricia Vindel-Zandbergen, Christoph Meier, Ignacio R. Sola
المساهمون: Théorie (LCAR), Laboratoire Collisions Agrégats Réactivité (LCAR), Institut de Recherche sur les Systèmes Atomiques et Moléculaires Complexes (IRSAMC), Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-Centre National de la Recherche Scientifique (CNRS)-Université Toulouse III - Paul Sabatier (UT3), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Institut de Recherche sur les Systèmes Atomiques et Moléculaires Complexes (IRSAMC), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées, Departamento de Química Física I, Facultad de Ciencias Químicas, Universidad Complutense de Madrid = Complutense University of Madrid [Madrid] (UCM), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-Université Toulouse III - Paul Sabatier (UT3), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Centre National de la Recherche Scientifique (CNRS)-Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Centre National de la Recherche Scientifique (CNRS)-Institut de Recherche sur les Systèmes Atomiques et Moléculaires Complexes (IRSAMC), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Centre National de la Recherche Scientifique (CNRS), Université Toulouse III - Paul Sabatier (UT3), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Centre National de la Recherche Scientifique (CNRS)-Université Toulouse III - Paul Sabatier (UT3)
المصدر: Chemical Physics Letters
Chemical Physics Letters, Elsevier, 2018, 698, pp.152-156. ⟨10.1016/j.cplett.2018.03.016⟩مصطلحات موضوعية: Atomic Physics (physics.atom-ph), Nuclear Theory, General Physics and Astronomy, FOS: Physical sciences, 010402 general chemistry, Kinetic energy, 7. Clean energy, 01 natural sciences, Physics - Atomic Physics, Electron transfer, [PHYS.QPHY]Physics [physics]/Quantum Physics [quant-ph], 0103 physical sciences, Physical and Theoretical Chemistry, 010306 general physics, Wave function, Quantum tunnelling, ComputingMilieux_MISCELLANEOUS, Physics, One half, Quantum Physics, Biasing, 0104 chemical sciences, Pulse (physics), Yield (chemistry), Atomic physics, Quantum Physics (quant-ph)
الوصف: We study electron transfer between two separated nuclei using local control theory. By conditioning the algorithm in a symmetric system formed by two protons, one can favored slow transfer processes, where tunneling is the main mechanism, achieving transfer efficiencies close to unity assuming fixed nuclei. The solution can be parametrized using sequences of pump and dump pi pulses, where the pump pulse is used to excite the electron to a highly excited state where the time for tunneling to the target nuclei is on the order of femtoseconds. The time delay must be chosen to allow for full population transfer via tunneling, and the dump pulse is chosen to remove energy from the state to avoid tunneling back to the original proton. Finally, we study the effect of the nuclear kinetic energy on the transfer efficiency. Even in the absence of relative motion between the protons, the spreading of the nuclear wave function is enough to reduce the yield of electronic transfer to less than one half.
7 pages, 8 figuresالوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7860f31846d20fec3eb1b5d8e0aa354cTest
http://arxiv.org/abs/1710.06877Test -
6
المؤلفون: Manfred Döring, Patricia Parlevliet, Christoph Meier
المساهمون: Publica
مصطلحات موضوعية: chemistry.chemical_classification, Materials science, Polymers and Plastics, Organic Chemistry, Thermosetting polymer, 02 engineering and technology, Activation energy, Polymer, 010402 general chemistry, 021001 nanoscience & nanotechnology, Cyanate, 01 natural sciences, 0104 chemical sciences, chemistry.chemical_compound, Differential scanning calorimetry, chemistry, Cyanate ester, Polymer chemistry, Materials Chemistry, 0210 nano-technology, Imide, Polyimide
الوصف: An oligomeric phenylethynyl-terminated imide (PETI) has been formulated with a cyanate ester (CE) with and without the addition of a compatibilizer 2,2′-diallylbisphenol A (DABPA) forming interpenetrating polymer networks (IPNs). Modulated differential scanning calorimetry (mDSC) was used to monitor the curing of the resin mixtures. The formation of various resulting IPNs was verified using mDSC, dynamical mechanical thermoanalysis (DMTA), thermal gravimetry analysis and scanning electron microscopy. Furthermore, it could be shown by mDSC and DMTA that a covalent bond of the separated CE and PETI networks could be achieved by the addition of DABPA. In this regard, a reaction mechanism is proposed for the cross-linking reaction between the allylic pendent group of DABPA and the phenylethynyl end-group of the PETI resin. The cured resin specimens showed to have very high heat resistance and very high glass transition temperatures up to 330°C.
الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0540cfcbc41b82aff7c80a6db3198d9aTest
https://publica.fraunhofer.de/handle/publica/251914Test -
7
المؤلفون: Alexander Schubert, Cyril Falvo, Christoph Meier
المساهمون: Théorie (LCAR), Laboratoire Collisions Agrégats Réactivité (LCAR), Institut de Recherche sur les Systèmes Atomiques et Moléculaires Complexes (IRSAMC), Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-Université Toulouse III - Paul Sabatier (UT3), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Centre National de la Recherche Scientifique (CNRS)-Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Centre National de la Recherche Scientifique (CNRS)-Institut de Recherche sur les Systèmes Atomiques et Moléculaires Complexes (IRSAMC), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Centre National de la Recherche Scientifique (CNRS), Institut des Sciences Moléculaires d'Orsay (ISMO), Université Paris-Sud - Paris 11 (UP11)-Centre National de la Recherche Scientifique (CNRS), Université Toulouse III - Paul Sabatier (UT3), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Centre National de la Recherche Scientifique (CNRS)-Université Toulouse III - Paul Sabatier (UT3), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-Centre National de la Recherche Scientifique (CNRS)-Université Toulouse III - Paul Sabatier (UT3), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Institut de Recherche sur les Systèmes Atomiques et Moléculaires Complexes (IRSAMC), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées
المصدر: Journal of Chemical Physics
Journal of Chemical Physics, American Institute of Physics, 2016, 145 (5), pp.054108. ⟨10.1063/1.4959859⟩مصطلحات موضوعية: Hemeproteins, Histidine Kinase, Dephasing, Degrees of freedom (physics and chemistry), General Physics and Astronomy, Surface hopping, Molecular Dynamics Simulation, 010402 general chemistry, 01 natural sciences, Vibration, Molecular dynamics, chemistry.chemical_compound, Bacterial Proteins, Computational chemistry, 0103 physical sciences, Vibrational energy relaxation, Physics::Chemical Physics, Physical and Theoretical Chemistry, ComputingMilieux_MISCELLANEOUS, Quantitative Biology::Biomolecules, Carbon Monoxide, Photolysis, 010304 chemical physics, Chemistry, 0104 chemical sciences, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, Chemical physics, Excited state, Relaxation (physics), Quantum Theory, Carbon monoxide
الوصف: We present mixed quantum-classical simulations on relaxation and dephasing of vibrationally excited carbon monoxide within a protein environment. The methodology is based on a vibrational surface hopping approach treating the vibrational states of CO quantum mechanically, while all remaining degrees of freedom are described by means of classical molecular dynamics. The CO vibrational states form the “surfaces” for the classical trajectories of protein and solvent atoms. In return, environmentally induced non-adiabatic couplings between these states cause transitions describing the vibrational relaxation from first principles. The molecular dynamics simulation yields a detailed atomistic picture of the energy relaxation pathways, taking the molecular structure and dynamics of the protein and its solvent fully into account. Using the ultrafast photolysis of CO in the hemoprotein FixL as an example, we study the relaxation of vibrationally excited CO and evaluate the role of each of the FixL residues forming the heme pocket.
الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5ca997a5f6a05d7582710b97046015c2Test
https://hal.archives-ouvertes.fr/hal-01378639Test -
8
المؤلفون: Christoph Meier, Arunangshu Debnath, Cyril Falvo
المساهمون: Théorie (LCAR), Laboratoire Collisions Agrégats Réactivité (LCAR), Institut de Recherche sur les Systèmes Atomiques et Moléculaires Complexes (IRSAMC), Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-Centre National de la Recherche Scientifique (CNRS)-Université Toulouse III - Paul Sabatier (UT3), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Institut de Recherche sur les Systèmes Atomiques et Moléculaires Complexes (IRSAMC), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées, Institut des Sciences Moléculaires d'Orsay (ISMO), Université Paris-Sud - Paris 11 (UP11)-Centre National de la Recherche Scientifique (CNRS), Université Toulouse III - Paul Sabatier (UT3), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Centre National de la Recherche Scientifique (CNRS)-Université Toulouse III - Paul Sabatier (UT3), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Centre National de la Recherche Scientifique (CNRS)-Institut de Recherche sur les Systèmes Atomiques et Moléculaires Complexes (IRSAMC), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Centre National de la Recherche Scientifique (CNRS), Centre National de la Recherche Scientifique (CNRS)-Université Paris-Sud - Paris 11 (UP11)
المصدر: Journal of Physical Chemistry A
Journal of Physical Chemistry A, American Chemical Society, 2013, 117 (48), pp.12884-12888. ⟨10.1021/jp410473u⟩مصطلحات موضوعية: DYNAMICS, POLARIZATION, HEME POCKET, RELAXATION, 010402 general chemistry, 01 natural sciences, MOLECULAR DISSOCIATION, MYOGLOBIN, Spectral line, law.invention, ENERGY, law, 0103 physical sciences, Ultrafast laser spectroscopy, VIBRATIONAL-EXCITATION, Vibrational energy relaxation, Physical and Theoretical Chemistry, 010304 chemical physics, Chemistry, Relaxation (NMR), Laser, Pulse shaping, 0104 chemical sciences, Coherent control, COHERENT CONTROL, Atomic physics, ULTRAFAST INFRARED-SPECTROSCOPY, Excitation
الوصف: International audience; We present simulations of the excitation of specific vibrational levels of the CO stretch in carboxyhemoglobin by shaped mid-IR laser pulses. The pulses are calculated using local control theory, adapted to account for the protein fluctuations, which are included using a microscopic model developed previously. We show that efficient selective vibrational state preparation can be obtained, despite the presence of the fluctuations and orientational averaging, and can be monitored using transient absorption spectra. The mid-IR pulses are found to be in a realistic intensity regime and might soon be available by IR pulse shaping. This opens the way to a direct monitoring of vibrational relaxation from individually prepared, high-lying vibrational states of complex systems.
الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9f182a7dab6eaa6d0dbfd71424460f24Test
https://doi.org/10.1021/jp410473uTest -
9
المؤلفون: Yuzhou Wu, Mikheil Doroshenko, Seah Ling Kuan, Kaloian Koynov, Holger Barth, Tanja Weil, David Y. W. Ng, Christoph Meier, Christina Förtsch
المصدر: Journal of the American Chemical Society. 135:17254-17257
مصطلحات موضوعية: Models, Molecular, Botulinum Toxins, Macromolecular Substances, Protein subunit, Supramolecular chemistry, Biotin, 02 engineering and technology, 010402 general chemistry, 01 natural sciences, Biochemistry, Catalysis, Polyethylene Glycols, Maleimides, Colloid and Surface Chemistry, Cell Line, Tumor, Animals, Humans, Serum Albumin, Molecular Structure, biology, Chemistry, General Chemistry, Hydrogen-Ion Concentration, beta-Galactosidase, 021001 nanoscience & nanotechnology, Fusion protein, 0104 chemical sciences, Transport protein, Biotinylation, biology.protein, 0210 nano-technology, Linker, Avidin, Macromolecule
الوصف: A facile, noncovalent solid-phase immobilization platform is described to assemble Janus-like supramolecular fusion proteins that are responsive to external stimuli. A chemically postmodified transporter protein, DHSA, is fused with (imino)biotinylated cargo proteins via an avidin adaptor with a high degree of spatial control. Notably, the derived heterofusion proteins are able to cross cellular membranes, dissociate at acidic pH due to the iminobiotin linker and preserve the enzymatic activity of the cargo proteins β-galactosidase and the enzymatic subunit of Clostridium botulinum C2 toxin. The mix-and-match strategy described herein opens unique opportunities to access macromolecular architectures of high structural definition and biological activity, thus complementing protein ligation and recombinant protein expression techniques.
الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ef588577483c67ec523e6435ad2a1902Test
https://doi.org/10.1021/ja4084122Test -
10
المؤلفون: Adrien Devolder, Etienne Mangaud, David Mendive-Tapia, Aurélien de la Lande, Christoph Meier, Thiago Firmino, Fabien Gatti, Michèle Desouter-Lecomte, Fabien Cailliez
المساهمون: Laboratoire de Chimie Physique D'Orsay (LCPO), Université Paris-Sud - Paris 11 (UP11)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Théorie (LCAR), Laboratoire Collisions Agrégats Réactivité (LCAR), Institut de Recherche sur les Systèmes Atomiques et Moléculaires Complexes (IRSAMC), Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-Université Toulouse III - Paul Sabatier (UT3), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Centre National de la Recherche Scientifique (CNRS)-Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Centre National de la Recherche Scientifique (CNRS)-Institut de Recherche sur les Systèmes Atomiques et Moléculaires Complexes (IRSAMC), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Centre National de la Recherche Scientifique (CNRS), Institut Charles Gerhardt Montpellier - Institut de Chimie Moléculaire et des Matériaux de Montpellier (ICGM ICMMM), Ecole Nationale Supérieure de Chimie de Montpellier (ENSCM)-Centre National de la Recherche Scientifique (CNRS)-Université de Montpellier (UM)-Université Montpellier 1 (UM1)-Université Montpellier 2 - Sciences et Techniques (UM2)-Institut de Chimie du CNRS (INC), ANR-05-PADD-0013,DST,Dégradation physique des Sols agricoles et forestiers liée au Tassement : conséquences environnementales et économiques, prévision, prévention, suivi, cartographie(2005), Université Toulouse III - Paul Sabatier (UT3), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Centre National de la Recherche Scientifique (CNRS)-Université Toulouse III - Paul Sabatier (UT3), Institut Charles Gerhardt Montpellier - Institut de Chimie Moléculaire et des Matériaux de Montpellier (ICGM), Ecole Nationale Supérieure de Chimie de Montpellier (ENSCM)-Institut de Chimie du CNRS (INC)-Université de Montpellier (UM)-Centre National de la Recherche Scientifique (CNRS)
المصدر: Physical Chemistry Chemical Physics
Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2016, 18, pp.21442. ⟨10.1039/c6cp02809h⟩مصطلحات موضوعية: Physics, 010304 chemical physics, Diabatic, General Physics and Astronomy, Charge (physics), 010402 general chemistry, 01 natural sciences, Potential energy, 0104 chemical sciences, Marcus theory, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, Molecular dynamics, Quantum mechanics, 0103 physical sciences, Density functional theory, Physical and Theoretical Chemistry, Quantum, Quantum tunnelling
الوصف: International audience; Cryptochromes and photolyases are flavoproteins that may undergo ultrafast charge separation uponelectronic excitation of their flavin cofactors. Charge separation involves chains of three or four tryptophanresidues depending on the protein of interest. The molecular mechanisms of these processes are notcompletely clear. In the present work we investigate the relevance of quantum effects like the occurrenceof nuclear tunneling and of coherences upon charge transfer in Arabidopsis thaliana cryptochromes. Thepossible breakdown of the Condon approximation is also investigated. We have devised a simulationprotocol based on the realization of molecular dynamics simulations on diabatic potential energy surfacesdefined at the hybrid constrained density functional theory/molecular mechanics level. The outcomes ofthe simulations are analyzed through various dedicated kinetics schemes related to the Marcus theorythat account for the aforementioned quantum effects. MD simulations also provide a basic material todefine realistic model Hamiltonians for subsequent quantum dissipative dynamics. To carry out quantumsimulations, we have implemented an algorithm based on the Hierarchical Equations of Motion. Withthis new tool in hand we have been able to model the electron transfer chain considering either two- orthree-state models. Kinetic models and quantum simulations converge to the conclusion that quantumeffects have a significant impact on the rate of charge separation. Nuclear tunneling involving atoms ofthe tryptophan redox cofactors as well as of the environment (protein atoms and water molecules) issignificant. On the other hand non-Condon effects are negligible in most simulations. Taken together,the results of the present work provide new insights into the molecular mechanisms controlling chargeseparation in this family of flavoproteins.
الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::bc56ffc20344352722a8c2fd3c426af9Test
https://pubmed.ncbi.nlm.nih.gov/27427185Test
