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  • 1
    Language: English
    In: The journal of physical chemistry. B, 02 July 2015, Vol.119(26), pp.8313-20
    Description: Using molecular simulations, we analyze the unfolding pathways of various peptides. We compare the mechanical unfolding of a β-alanine's octamer (β-HAla8) and an α-alanine's decamer (α-Ala10). Using force-probe molecular-dynamics simulations, to induce unfolding, we show that the 3(14)-helix formed by β-HAla8 is mechanically more stable than the α-helix formed by α-Ala10, although both structures are stabilized by six hydrogen bonds. Additionally, computations of the potential of mean force validate this result and show that also the thermal stability of the 3(14)-helix is higher. It is demonstrated that β-HAla8 unfolds in a two-step fashion with a stable intermediate. This is contrasted with the known single-step scenario of the unfolding of α-Ala10. Furthermore, we present a study of the chain-length dependence of the mechanical unfolding pathway of the 3(14)-helix. The calculation of the dynamic strength for oligomers with chain lengths ranging from 6 to 18 monomers shows that the unfolding pathway of helices with an integer and noninteger number of turns has m + 1 and m energy barriers, respectively, with m being the number of complete turns. The additional barrier for helices with an integer number of turns is shown to be related to the breaking of the N-terminus' hydrogen bond.
    Keywords: Peptides -- Chemistry
    ISSN: 15206106
    E-ISSN: 1520-5207
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  • 2
    Language: English
    In: The American Historical Review, 10/01/2012, Vol.117(4), pp.1270-1271
    Keywords: History & Archaeology;
    ISSN: 0002-8762
    E-ISSN: 1937-5239
    Source: Oxford University Press (via CrossRef)
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  • 3
    Language: English
    In: Angewandte Chemie International Edition, Jan 2, 2017, Vol.56(1), p.37(2)
    ISSN: 1433-7851
    Source: Cengage Learning, Inc.
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  • 4
    Language: English
    In: Angewandte Chemie (International ed. in English), 02 January 2017, Vol.56(1), pp.37-38
    Description: Reinhart Ahlrichs, Professor Emeritus of Theoretical Chemistry at the Karlsruhe Institute of Technology (KIT) and one of the leading figures of both the German and international theoretical chemistry communities, passed away aged 76 on October 12, 2016. His work shaped the field of quantum chemistry and took the interplay between theory and experiment to new levels. He was also the founder of the TURBOMOLE program package.
    Keywords: Quantum Chemistry ; Quantum Chemistry ; Chemistry;
    ISSN: 14337851
    E-ISSN: 1521-3773
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  • 5
    Language: English
    In: Modern healthcare, 24 November 2014, Vol.44(47), pp.25
    Keywords: Health Insurance Exchanges ; Leadership ; Insurance, Health -- Trends
    ISSN: 0160-7480
    Source: MEDLINE/PubMed (U.S. National Library of Medicine)
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  • 6
    In: Anaesthesia, April 2014, Vol.69(4), pp.327-336
    Description: The use of periclavicular brachial plexus block as regional anaesthesia for surgical procedures on the upper extremity is common. However, the proximity of the pleura results in a risk of pneumothorax. Without ultrasound monitoring, the pneumothorax risk has been reported to be as high as 6.1%. We conducted a prospective, observational study to examine the risk of pneumothorax in 6366 ultrasound‐guided periclavicular plexus blocks. All patients with a clinically manifest and radiologically confirmed pneumothorax were analysed. Clinically symptomatic pneumothorax occurred in four patients (0.06%; 95% CI 0.001–0.124), in three of them after a two‐day latency period. Ultrasound guidance does therefore appear to reduce the risk of pneumothorax. Although all of the anaesthesiologists involved in the complications had previously performed fewer than 20 blocks, we are not able to confirm that a block experience ≤ 20 is a significant risk factor. Faulty image‐setting, inability to obtain a view of the needle tip and inadequate supervision are likely to be important risk factors.
    Keywords: Clavicle ; Latency ; Needles ; Pleura ; Anesthesia ; Risk Factors ; Ultrasound ; Pneumothorax ; Pharmaceuticals;
    ISSN: 0003-2409
    E-ISSN: 1365-2044
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  • 7
    Language: English
    In: Journal of bacteriology, January 2012, Vol.194(1), pp.15-27
    Description: A factor contributing to the pathogenicity of Bacteroides fragilis, the most common anaerobic species isolated from clinical infections, is the bacterium's extreme aerotolerance, which allows survival in oxygenated tissues prior to anaerobic abscess formation. We investigated the role of the bacterioferritin-related (bfr) gene in the B. fragilis oxidative stress response. The bfr mRNA levels are increased in stationary phase or in response to O(2) or iron. In addition, bfr null mutants exhibit reduced aerotolerance, and the bfr gene product protects DNA from hydroxyl radical cleavage in vitro. Crystallographic studies revealed a protein with a dodecameric structure and greater similarity to an archaeal DNA protection in starved cells (DPS)-like protein than to the 24-subunit bacterioferritins. Similarity to the DPS-like (DPSL) protein extends to the subunit and includes a pair of conserved cysteine residues juxtaposed to a buried dimetal binding site within the four-helix bundle. Compared to archaeal DPSLs, however, this bacterial DPSL protein contains several unique features, including a significantly different conformation in the C-terminal tail that alters the number and location of pores leading to the central cavity and a conserved metal binding site on the interior surface of the dodecamer. Combined, these characteristics confirm this new class of miniferritin in the bacterial domain, delineate the similarities and differences between bacterial DPSL proteins and their archaeal homologs, allow corrected annotations for B. fragilis bfr and other dpsl genes within the bacterial domain, and suggest an evolutionary link within the ferritin superfamily that connects dodecameric DPS to the (bacterio)ferritin 24-mer.
    Keywords: Evolution, Molecular ; Bacterial Proteins -- Metabolism ; Bacteroides Fragilis -- Metabolism ; Ferritins -- Metabolism ; Metalloproteins -- Metabolism
    ISSN: 00219193
    E-ISSN: 1098-5530
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  • 8
    Language: French
    In: Transfusion clinique et biologique, September 2015, Vol.22(4), pp.188-189
    Description: To link to full-text access for this article, visit this link: http://dx.doi.org/10.1016/j.tracli.2015.06.213 Byline: T. Gauss Abstract: Le constat d'une acidose, hypothermie et coagulopathie est considere comme un element tres pejoratif pour les patients traumatises graves. Ces dix dernieres annees, l'evidence s'est imposee que la coagulopathie du traumatisme represente probablement une entite specifique qui contribue a elle seule grandement a la mortalite de ces patients. Des etudes innovatrices ont permis de mieux comprendre les mecanismes complexes et multiples a l'origine de cette entite. Deux ecoles s'opposent pour expliquer le phenomene, un modele de coagulopathie disseminee intravasculaire avec consommation de facteurs et celui de la coagulopathie traumatique aigue (acute trauma associated coagulopathy). Des resultats recents semblent favoriser le dernier modele. Au cour de ce modele est l'interaction entre les interfaces endotheliales et les facteurs intravasculaires avec les plaquettes et la matrice parenchymateuse. Le moteur du phenomene semble etre une hyperfibrinolyse qui est resultat d'une activation de la proteine C, elle-meme activee par le complexe de la thrombin-thrombomoduline. La proteine C conduit a la fois a une inhibition du facteur V et une consommation du plasminogen-activator-inhibitor. De maniere parallele l'inflammation et l'hypoperfusion induites par le traumatisme causent une degradation de l'interface endotheliale, en particulier de la glycocalix, qui conduit a un cercle vicieux qui entretient et aggrave la coagulopathie, l'hypoperfusion et les lesions tissulaires. L'expose a comme objectif de detailler ces interactions et mecanismes et leurs consequences sur l'organisme. Author Affiliation: Hopital Beaujon, Clichy, France
    Keywords: Medicine
    ISSN: 1246-7820
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  • 9
    Language: English
    In: International Journal of Cardiology, 2011, Vol.146(3), pp.469-470
    Description: To link to full-text access for this article, visit this link: http://dx.doi.org/10.1016/j.ijcard.2010.10.140 Byline: Soren Gauss, Tobias Pflederer, Mohamed Marwan, Werner G. Daniel, Stephan Achenbach Keywords: Computed tomography; Coronary CT angiography; Dual source CT; Left main coronary artery Article History: Received 28 October 2010; Accepted 31 October 2010 Article Note: (footnote) [star] The study was supported by Bundesministerium fur Bildung und Forschung (BMBF), Bonn, Germany [grant BMBF 01 EV 0708].
    Keywords: Computed Tomography ; Coronary CT Angiography ; Dual Source CT ; Left Main Coronary Artery ; Medicine
    ISSN: 0167-5273
    E-ISSN: 1874-1754
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  • 10
    Language: English
    In: The Journal of chemical physics, 28 June 2011, Vol.134(24), pp.244112
    Description: We report an analytical scheme for the calculation of first-order electrical properties using the spin-free Dirac-Coulomb (SFDC) Hamiltonian, thereby exploiting the well-developed density-matrix formulations in nonrelativistic coupled-cluster (CC) derivative theory. Orbital relaxation effects are fully accounted for by including the relaxation of the correlated orbitals with respect to orbitals of all types, viz., frozen-core, occupied, virtual, and negative energy state orbitals. To demonstrate the applicability of the presented scheme, we report benchmark calculations for first-order electrical properties of the hydrogen halides, HX with X = F, Cl, Br, I, At, and a first application to the iodo(fluoro)methanes, CH(n)F(3 - n)I, n = 0-3. The results obtained from the SFDC calculations are compared to those from nonrelativistic calculations, those obtained via leading-order direct perturbation theory as well as those from full Dirac-Coulomb calculations. It is shown that the full inclusion of spin-free (SF) relativistic effects is necessary to obtain accurate first-order electrical properties in the presence of fifth-row elements. The SFDC scheme is also recommended for applications to systems containing lighter elements because it introduces no extra cost in the rate-determining steps of a CC calculation in comparison to the nonrelativistic case. On the other hand, spin-orbit contributions are generally small for first-order electrical properties of closed-shell molecules and may be handled efficiently by means of perturbation theory.
    Keywords: Articles;
    ISSN: 00219606
    E-ISSN: 1089-7690
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