Ab initio calculation of the anisotropic/ring current effects of amino acid residues to locate the position of substrates in the binding site of enzymes
作者： Erich Kleinpeter , Sabrina Klod
DOI: 10.1016/J.MOLSTRUC.2003.12.062
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摘要: Abstract The ring current effects of aromatic moieties and the anisotropic CO C–X (X=C, N, S) bonds NHC(NH 2 )–NH– moiety in side chains amino acid residues proteins were ab initio calculated based on nuclear independent chemical shieldings as employed by P.v.R. Schleyer. Hereby, quantitative information about spatial extension, sign scope corresponding current/anisotropic was obtained they visualized iso-chemical-shielding-surfaces. Examining this compared with experimental NMR shifts, role binding substrates site enzymes studied.
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