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Principles Study (principle + study)
Selected AbstractsFirst Principles Study of the Structure and Chemistry of Mg-Based Hydrotalcite-Like Anionic Clays.CHEMINFORM, Issue 6 2003Andrea Trave No abstract is available for this article. [source] ChemInform Abstract: Initial Nucleation of Platinum Clusters after Reduction of K2PtCl4 in Aqueous Solution: A First Principles Study.CHEMINFORM, Issue 45 2001Lucio Colombi Ciacchi Abstract ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 100 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a "Full Text" option. The original article is trackable via the "References" option. [source] MS analysis of rheumatoid arthritic synovial tissue identifies specific citrullination sites on fibrinogenPROTEOMICS - CLINICAL APPLICATIONS, Issue 5 2010Monika Hermansson Abstract Purpose: Citrullination is a post-translational modification of arginine residues to citrulline catalyzed by peptidyl arginine deiminases. Induced expression of citrullinated proteins are frequently detected in various inflammatory states including arthritis; however, direct detection of citrullination in arthritic samples has not been successfully performed in the past. Experimental design: Citrullination of human fibrinogen, a candidate autoantigen in arthritis, was studied. Accurate identification of citrullinated fibrinogen peptides from rheumatoid arthritis synovial tissue specimens was performed using accurate mass and retention time analysis. Results: A peptide with the sequence ESSSHHPGIAEFPSRGK corresponding to amino acids 559,575 of fibrinogen ,-chain was identified to be citrullinated with an occupancy rate between 1.4 and 2.5%. Citrullination of the peptide KREEAPSLRPAPPPISGGGYRARPAK corresponding to amino acids 52,77 of the fibrinogen ,-chain was identified with an occupancy rate of 1.2%. Conclusions and clinical relevance: We report a proof of principle study for the identification of citrullinated proteins and within them, identification of citrullination sites and quantification of their occupancies in synovial tissue from rheumatoid arthritis patients using high-resolution MS. Detailed studies on which molecules are citrullinated in arthritis can provide information about their role in immune regulation and serve as novel biomarkers and potentially even as therapeutic targets. [source] Olfactory detection of human bladder cancer by dogs: proof of principle studyAUSTRALIAN VETERINARY JOURNAL, Issue 11 2004Wills CM et No abstract is available for this article. [source] Half metallic properties of LaSrVMoO6JOURNAL OF COMPUTATIONAL CHEMISTRY, Issue 9 2010Weiyu Song Abstract The recent synthesized LaSrVMoO6 was speculated to be compensated half metal, i.e., half metal with zero magnetic moment. Based on the experimental structure, our first principles study indicates that it is ferrimagnetic and half metallic with the magnetic moment 2.0 ,B when the electron correlation of Mo 4d electrons is larger than 2.72 eV. This indicates the strong electron correlation effect of Mo 4d electrons. Nonetheless, the obtained large magnetic moment (2.0 ,B) contradicts with the experimental observed nearly zero magnetic moment. Although the large antisite defects of the experimental sample might be the reason to reduce the saturated magnetic moment, further physical insights need to be investigated. The spin-orbit coupling effect has minor effect on the studied properties. © 2010 Wiley Periodicals, Inc. J Comput Chem, 2010 [source] | ||||||||||