A theoretical investigation of sulphur K-shell X-ray absorption of cysteine

Yuji Mochizuki; Hans Ågren; Lars G.M. Pettersson; Vincenzo Carravetta

doi:10.1016/S0009-2614(99)00684-3

A theoretical investigation of sulphur K-shell X-ray absorption of cysteine

Yuji Mochizuki^*
, Hans Ågren
, Lars G.M. Pettersson
, Vincenzo Carravetta

^*Corresponding author for this work

Japan Science and Technology Agency
Okazaki 444-8585
KTH Royal Institute of Technology
Stockholm University
Ist. di Chim. Quantistica ed E.

Research output: Contribution to journal › Article › peer-review

18 Scopus citations

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.

Original language	English
Pages (from-to)	241-248
Number of pages	8
Journal	Chemical Physics Letters
Volume	309
Issue number	3-4
DOIs	https://doi.org/10.1016/S0009-2614(99)00684-3
State	Published - 13 Aug 1999
Externally published	Yes

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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.",

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AU - Mochizuki, Yuji

AU - Ågren, Hans

AU - Pettersson, Lars G.M.

AU - Carravetta, Vincenzo

PY - 1999/8/13

Y1 - 1999/8/13

N2 - 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.

AB - 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.

UR - https://www.scopus.com/pages/publications/0001274816

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M3 - 文章

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VL - 309

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JO - Chemical Physics Letters

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ER -

A theoretical investigation of sulphur K-shell X-ray absorption of cysteine

Abstract

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