The near-edge X-ray absorption fine structure (NEXAFS) spectrum at the sulphur K-edge of the cysteine amino acid is simulated by the ab initio Hartree-Fock static-exchange method. Several forms of cysteine are investigated, including neutral, zwitterionic and water-solvated forms. The simulations indicate that the presence of an environment induces a small lowering of the edge position in the spectrum of the neutral form. (C) 1999 Elsevier Science B.V. All rights reserved.
A theoretical investigation of sulphur K-shell X-ray absorption of cysteine
Carravetta;
1999
Abstract
The near-edge X-ray absorption fine structure (NEXAFS) spectrum at the sulphur K-edge of the cysteine amino acid is simulated by the ab initio Hartree-Fock static-exchange method. Several forms of cysteine are investigated, including neutral, zwitterionic and water-solvated forms. The simulations indicate that the presence of an environment induces a small lowering of the edge position in the spectrum of the neutral form. (C) 1999 Elsevier Science B.V. All rights reserved.File in questo prodotto:
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