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Search: WFRF:(Lata K. Ramani)

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1.
  • Lata, K. Ramani, et al. (author)
  • Investigation of the hyperfine properties of deoxy hemoglobin based on its electronic structure obtained by Hartree-Fock-Roothan procedure
  • 2008
  • In: Hyperfine Interactions. - : Springer Science and Business Media LLC. - 0304-3843 .- 1572-9540. ; 181:1-3, s. 75-80
  • Journal article (peer-reviewed)abstract
    • The electronic structure of the heme unit of deoxyhemoglobin including the proximal imidazole has been studied using the first-principles Hartree-Fock procedure. Our results for the Fe-57m isomer shift and asymmetry parameter are in very good agreement with the values obtained from Mossbauer spectroscopy measurements. The Fe-57m nuclear quadrupole coupling constant is smaller than the experimental result and possible ways to improve the agreement in the future are discussed. Improved analysis of the Mossbauer data, removing some approximations made for deriving the magnetic hyperfine tensor for the Fe-57m nucleus, is suggested to allow quantitative comparison with our results in the future.
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2.
  • Scheicher, Ralph H., et al. (author)
  • Applications of the Cluster Method for Biological Systems
  • 2011. - 1st
  • In: Nanoclusters. - Amsterdam, The Netherlands : Elsevier. - 9780444534408 ; , s. 71-150
  • Book chapter (other academic/artistic)abstract
    • This Chapter deals with ab initio studies of Biological Systems treated as large clusters of molecular and atomic entities. After a brief review of the theoretical background, with special focus on Hartree-Fock theory and many-body methods, the advantages of the choice of Gaussian basis sets will be analyzed. Convergence criteria to be discussed include the number of variational basis states used and the actual sizes of the molecular clusters under investigation. The main part of the Chapter centers around a discussion of the application of the cluster method to various types of biological systems and the particular issues that need to be considered for each system. Comparisons with experimental data are made where available.
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