Details

Autor(en) / Beteiligte

• Kleinpeter, Erich
• Klod, Sabrina

Titel

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

Ist Teil von

• Journal of molecular structure, 2004-10, Vol.704 (1), p.79-82

Ort / Verlag

Elsevier B.V

Erscheinungsjahr

2004

Link zum Volltext

Quelle

Alma/SFX Local Collection

Beschreibungen/Notizen

• The ring current effects of aromatic moieties and the anisotropic effects of the CO and C–X (X=C, N, S) bonds and of the NHC(NH 2)–NH– moiety in the side chains of amino acid residues of proteins were ab initio calculated based on nuclear independent chemical shieldings as employed by P.v.R. Schleyer. Hereby, quantitative information about the spatial extension, sign and scope of the corresponding ring current/anisotropic effects was obtained and they were visualized as iso-chemical-shielding-surfaces. Examining this quantitative information compared with experimental NMR chemical shifts, the role of the corresponding amino acid residues in binding substrates in the binding site of enzymes was studied.