1,510 research outputs found

    Polyethylene under tensile load: strain energy storage and breaking of linear and knotted alkanes probed by first-principles molecular dynamics calculations

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    The mechanical resistance of a polyethylene strand subject to tension and the way its properties are affected by the presence of a knot is studied using first-principles molecular dynamics calculations. The distribution of strain energy for the knotted chains has a well-defined shape that is very different from the one found in the linear case. The presence of a knot significantly weakens the chain in which it is tied. Chain rupture invariably occurs just outside the entrance to the knot, as is the case for a macroscopic rope.Comment: 8 pages, 11 figures, to appear on J. Chem. Phy

    Epilogue: Moving Towards Groundbreaking

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    Wallace v. City of Chicago and Accrual of 1983 Claims

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    This comment will analyze the recent 7th circuit case, Wallace v. City of Chicago. By ruling that claims under 1983 accrue from the moment of the injury, Wallace basically prevents convicts from recovering under 1983. I will examine the case and suggest resolutions for when the Supreme Court hears the case this term. See 440 F.3d 42

    George Donald Hobson (1923–2015)

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    Metallorganische Verbindungen der Lanthanoiden, XTTT [1] Tris(di-f-butylarsin)-Derivate von Yttrium, Lanthan, Praseodym, Holmium, Erbium, Thulium und Lutetium

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    Lithium (di-t-butyl) arsenide reacts with the trichlorides of yttrium, lanthanum, praseodymium, holmium, erbium, thulium, and lutetium under elimination of lithium chloride and formation of the corresponding tris(di-t-butylarsine) derivatives

    Gaussian 09 IOps Reference Second Edition Edited by

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    trademark of Gaussian, Inc. All other trademarks and registered trademarks are the properties of their respective holders. Te information contained in this publication is believed to be accurate and reliable. However, Gaussian, Inc. makes no representation of warranties with respect to this document or the sofware described herein. Tat sofware is distributed only in accord with a written license. Gaussian, Inc. disclaims any implied warranties of merchantability or ftness of this document for any purpose. Information in this document is subject to change without notice and does not represent a commitment on the part of Gaussian, Inc. No part of this manual may be reproduced or transmitted in any form or by any means, electronic or mechanical, including photocopying, for any purpose without the express written consent of Gaussian, Inc

    Brueckner doubles coupled cluster method with the polarizable continuum model of solvation

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    We present the theory and implementation for computing the (free) energy and its analytical gradients with the Brueckner doubles (BD) coupled cluster method in solution, in combination with the polarizable continuum model of solvation (PCM). The complete model, called PTED, and an efficient approximation, called PTE, are introduced and tested with numerical examples. Implementation details are also discussed. A comparison with the coupled-cluster singles and doubles CCSD-PCM-PTED and CCSD-PCM-PTE schemes, which use Hartree-Fock (HF) orbitals, is presented. The results show that the two PTED approaches are mostly equivalent, while BD-PCM-PTE is shown to be superior to the corresponding CCSD scheme when the HF reference wave function is unstable. The BD-PCM-PTE scheme, whose computational cost is equivalent to gas phase BD, is therefore a promising approach to study molecular systems with complicated electronic structure in solution

    Mechanisms that link the oncogenic epithelial–mesenchymal transition to suppression of anoikis

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    The oncogenic epithelial–mesenchymal transition (EMT) contributes to tumor progression in various context-dependent ways, including increased metastatic potential, expansion of cancer stem cell subpopulations, chemo-resistance and disease recurrence. One of the hallmarks of EMT is resistance of tumor cells to anoikis. This resistance contributes to metastasis and is a defining property not only of EMT but also of cancer stem cells. Here, we review the mechanistic coupling between EMT and resistance to anoikis. The discussion focuses on several key aspects. First, we provide an update on new pathways that lead from the loss of E-cadherin to anoikis resistance. We then discuss the relevance of transcription factors that are crucial in wound healing in the context of oncogenic EMT. Next, we explore the consequences of the breakdown of cell-polarity complexes upon anoikis sensitivity, through the Hippo, Wnt and transforming growth factor β (TGF-β) pathways, emphasizing points of crossregulation. Finally, we summarize the direct regulation of cell survival genes through EMT-inducing transcription factors, and the roles of the tyrosine kinases focal adhesion kinase (FAK) and TrkB neurotrophin receptor in EMT-related regulation of anoikis. Emerging from these studies are unifying principles that will lead to improvements in cancer therapy by reprogramming sensitivity of anoikis
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