A theoretical study of the stability of disulfide bridges in various β-sheet structures of protein segment models

Galant, Natalie J. and Song, Heeyeon Cheryl and Jákli, Imre and Viskolcz, Béla and Csizmadia, G. Imre and Jensen, Svend J. Knak and Perczel, András (2014) A theoretical study of the stability of disulfide bridges in various β-sheet structures of protein segment models. CHEMICAL PHYSICS LETTERS, 593. pp. 48-54. ISSN 0009-2614

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Abstract

Electron structure calculations are used to explore stabilization effects of disulfide bridges in a (Ala–Cys–Ala–Cys–Ala)2 β-sheet model both in the parallel and the anti-parallel (103142 and 143102) arrangements. Stabilities were calculated using a redox reaction involving a weak oxidizing agent (1,4-benzoquinone). The results show that both inter- and intra-strand disulfide SS-bridges stabilize the β-sheet backbone fold. However, inter-strand SS-bridges give more stability than their intra-strand counterparts. For both single and double disulfide linked conformations, stabilization was larger for the parallel than for the anti-parallel β-sheet arrangements.

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