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Energetics of the disulfide bridge: An ab initio study

✍ Scribed by Weili Qian; Samuel Krimm

Publisher: Wiley (John Wiley & Sons)
Year: 1993
Tongue: English
Weight: 892 KB
Volume: 33
Category: Article
ISSN: 0006-3525
DOI: 10.1002/bip.360331009

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✦ Synopsis

The energetics of the Xyx3X; portion of the disulfide bridge have been obtained from an ab initio study of diethyl disulfide. Calculations at the 3-21G* level were done on relaxed structures at every -30" in X: and X;, and the additional energies for small AX3 were obtained. Complete E ( x : , Xi) and Xi( X:, Xi) maps were computed from Fourier series expansions. These results have been used to calculate the energetics of 92 disulfide bridges in known protein structures, and to compare ab initio and molecular mechanics energies for some observed and predicted bridges. The differences found in relative energies and in X; values suggest that present energy functions give a limited description of the structural and energetic properties of the disulfide bridge.

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