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Energetics of the disulfide bridge: An ab initio study
| Content Provider | Semantic Scholar |
|---|---|
| Author | Qian, Weili Krimm, Samuel |
| Copyright Year | 1993 |
| Abstract | 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. 0 1993 John Wiley & Sons, Inc. |
| Starting Page | 1591 |
| Ending Page | 1603 |
| Page Count | 13 |
| File Format | PDF HTM / HTML |
| DOI | 10.1002/bip.360331009 |
| Alternate Webpage(s) | https://deepblue.lib.umich.edu/bitstream/handle/2027.42/37864/360331009_ftp.pdf;sequence=1 |
| Alternate Webpage(s) | https://doi.org/10.1002/bip.360331009 |
| Volume Number | 33 |
| Language | English |
| Access Restriction | Open |
| Content Type | Text |
| Resource Type | Article |
