4,928 research outputs found

    Stereochemistry of Polypeptide Conformation in Coarse Grained Analysis

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    The conformations available to polypeptides are determined by the interatomic forces acting on the peptide units, whereby backbone torsion angles are restricted as described by the Ramachandran plot. Although typical proteins are composed predominantly from {\alpha}-helices and {\beta}-sheets, they nevertheless adopt diverse tertiary structure, each folded as dictated by its unique amino-acid sequence. Despite such uniqueness, however, the functioning of many proteins involves changes between quite different conformations. The study of large-scale conformational changes, particularly in large systems, is facilitated by a coarse-grained representation such as provided by virtually bonded C{\alpha} atoms. We have developed a virtual atom molecular mechanics (VAMM) force field to describe conformational dynamics in proteins and a VAMM-based algorithm for computing conformational transition pathways. Here we describe the stereochemical analysis of proteins in this coarse-grained representation, comparing the relevant plots in coarse-grained conformational space to the corresponding Ramachandran plots, having contoured each at levels determined statistically from residues in a large database. The distributions shown for an all-{\alpha} protein, two all-{\beta} proteins and one {\alpha}+{\beta} protein serve to relate the coarse-grained distributions to the familiar Ramachandran plot.Comment: 12 pages, 3 figures, Postprint of book chapter submitted to the Biomolecular Forms and Functions, M. Bansal and N. Srinivasan, Eds. copyright (2013) [copyright World Scientific Publishing Company

    Viral pathogens and acute lung injury: investigations inspired by the SARS epidemic and the 2009 H1N1 influenza pandemic.

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    Acute viral pneumonia is an important cause of acute lung injury (ALI), although not enough is known about the exact incidence of viral infection in ALI. Polymerase chain reaction-based assays, direct fluorescent antigen (DFA) assays, and viral cultures can detect viruses in samples from the human respiratory tract, but the presence of the virus does not prove it to be a pathogen, nor does it give information regarding the interaction of viruses with the host immune response and bacterial flora of the respiratory tract. The severe acute respiratory syndrome (SARS) epidemic and the 2009 H1N1 influenza pandemic provided a better understanding of how viral pathogens mediate lung injury. Although the viruses initially infect the respiratory epithelium, the relative role of epithelial damage and endothelial dysfunction has not been well defined. The inflammatory host immune response to H1N1 infection is a major contributor to lung injury. The SARS coronavirus causes lung injury and inflammation in part through actions on the nonclassical renin angiotensin pathway. The lessons learned from the pandemic outbreaks of SARS coronavirus and H1N1 capture key principles of virally mediated ALI. There are pathogen-specific pathways underlying virally mediated ALI that converge onto a common end pathway resulting in diffuse alveolar damage. In terms of therapy, lung protective ventilation is the cornerstone of supportive care. There is little evidence that corticosteroids are beneficial, and they might be harmful. Future therapeutic strategies may be targeted to specific pathogens, the pathogenetic pathways in the host immune response, or enhancing repair and regeneration of tissue damage

    Electronic and Optical Properties of Vacancy Defects in Transition Metal Dichalcogenides

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    A detailed first-principle study has been performed to evaluate the electronic and optical properties of single-layer (SL) transition metal dichalcogenides (TMDCs) (MX2{}_2; M= transition metal such as Mo, W and X= S, Se, Te), in the presence of vacancy defects (VDs). Defects usually play an important role in tailoring electronic, optical, and magnetic properties of semiconductors. We consider three types of VDs in SL TMDCs i) XX-vacancy, X2X_{2}-vacancy, and iii) MM-vacancy. We show that VDs lead to localized defect states (LDS) in the band structure, which in turn give rise to sharp transitions in in-plane and out-of-plane optical susceptibilities, χ\chi_{\parallel} and χ\chi_{\perp}. The effects of spin orbit coupling (SOC) are also considered. We find that SOC splitting in LDS is directly related to the atomic number of the transition metal atoms. Apart from electronic and optical properties we also find magnetic signatures (local magnetic moment of μB\sim\mu_{B}) in MoSe2_{2} in the presence of Mo vacancy, which breaks the time reversal symmetry and therefore lifts the Kramers degeneracy. We show that a simple qualitative tight binding model (TBM), involving only the hopping between atoms surrounding the vacancy with an on-site SOC term, is sufficient to capture the essential features of LDS. In addition, the existence of the LDS can be understood from the solution of the 2D Dirac Hamiltonian by employing infinite mass boundary conditions. In order to provide a clear description of the optical absorption spectra, we use group theory to derive the optical selection rules between LDS for both χ\chi_{\parallel} and χ\chi_{\perp}.Comment: 14 pages, 11 figure

    Simulation Studies of the NLC with Improved Ground Motion Models

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    The performance of various systems of the Next Linear Collider (NLC) have been studied in terms of ground motion using recently developed models. In particular, the performance of the beam delivery system is discussed. Plans to evaluate the operation of the main linac beam-based alignment and feedback systems are also outlined.Comment: Submitted to XX International Linac Conferenc

    Assessment in Finland: A Scholarly Reflection on One Country’s Use of Formative, Summative, and Evaluative Practices

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    Finland’s high test scores have prompted international comparisons of educational policy. This article explores the use of assessment in Finland, particularly the intended use of student assessment and evaluation of schools as described in the National Curriculum. This article explores Finnish educational policy through the lens of formative and summative assessment in attempt to gain further understanding of the differences between Finland and the United States

    Ignatian Pedagogy Certificate Final Project

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