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Future directions in protein function prediction

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Abstract

New directions in computational methods for the prediction of protein function are discussed. THEMATICS, a method for the location and characterization of the active sites of enzymes, is featured. THEMATICS, for Theoretical Microscopic Titration Curves, is based on well-established finite-difference Poisson-Boltzmann methods for computing the electric field function of a protein. THEMATICS requires only the structure of the subject protein and thus may be applied to proteins that bear no similarity in structure or sequence to any previously characterized protein. The unique features of catalytic sites in proteins are discussed. Discussion of the chemical basis for the predictive powers of THEMATICS is featured in this paper. Some results are given for three illustrative examples: HIV-1 protease, human apurinic/apyrimidinic endonuclease, and human adenosine kinase.

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Authors and Affiliations

  1. Department of Chemistry, United Arab Emirates University, Al-Ain, United Arab Emirates

    Ihsan A. Shehadi

  2. Department of Chemistry and Chemical Biology, Northeastern University, Boston, MA , 02115, USA

    Huyuan Yang & Mary Jo Ondrechen

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  1. Ihsan A. Shehadi
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  2. Huyuan Yang
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  3. Mary Jo Ondrechen
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Shehadi, I.A., Yang, H. & Ondrechen, M.J. Future directions in protein function prediction. Mol Biol Rep 29, 329–335 (2002). https://doi.org/10.1023/A:1021220208562

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