Energetics of the disulfide bridge: An ab initio study
dc.contributor.author | Qian, Weili | en_US |
dc.contributor.author | Krimm, Samuel | en_US |
dc.date.accessioned | 2006-04-28T16:28:21Z | |
dc.date.available | 2006-04-28T16:28:21Z | |
dc.date.issued | 1993-10 | en_US |
dc.identifier.citation | Qian, Weili; Krimm, Samuel (1993)."Energetics of the disulfide bridge: An ab initio study." Biopolymers 33(10): 1591-1603. <http://hdl.handle.net/2027.42/37864> | en_US |
dc.identifier.issn | 0006-3525 | en_US |
dc.identifier.issn | 1097-0282 | en_US |
dc.identifier.uri | https://hdl.handle.net/2027.42/37864 | |
dc.description.abstract | The energetics of the Χ 1 2 Χ 3 Χ 2 2 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 Χ 1 2 and Χ 2 2 , and the additional energies for small ΔΧ 3 were obtained. Complete E (Χ 1 2 , Χ 2 2 ) and Χ 0 3 (Χ 1 2 , Χ 2 2 ) 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 Χ 0 3 values suggest that present energy functions give a limited description of the structural and energetic properties of the disulfide bridge. © 1993 John Wiley & Sons, Inc. | en_US |
dc.format.extent | 917816 bytes | |
dc.format.extent | 3118 bytes | |
dc.format.mimetype | application/pdf | |
dc.format.mimetype | text/plain | |
dc.language.iso | en_US | |
dc.publisher | Wiley Subscription Services, Inc., A Wiley Company | en_US |
dc.subject.other | Chemistry | en_US |
dc.subject.other | Polymer and Materials Science | en_US |
dc.title | Energetics of the disulfide bridge: An ab initio study | en_US |
dc.type | Article | en_US |
dc.rights.robots | IndexNoFollow | en_US |
dc.subject.hlbsecondlevel | Chemical Engineering | en_US |
dc.subject.hlbsecondlevel | Chemistry | en_US |
dc.subject.hlbsecondlevel | Materials Science and Engineering | en_US |
dc.subject.hlbtoplevel | Engineering | en_US |
dc.subject.hlbtoplevel | Science | en_US |
dc.description.peerreviewed | Peer Reviewed | en_US |
dc.contributor.affiliationum | Biophysics Research Division and Department of Physics, University of Michigan, Ann Arbor, Michigan 48109 | en_US |
dc.contributor.affiliationum | Biophysics Research Division and Department of Physics, University of Michigan, Ann Arbor, Michigan 48109 | en_US |
dc.description.bitstreamurl | http://deepblue.lib.umich.edu/bitstream/2027.42/37864/1/360331009_ftp.pdf | en_US |
dc.identifier.doi | http://dx.doi.org/10.1002/bip.360331009 | en_US |
dc.identifier.source | Biopolymers | en_US |
dc.owningcollname | Interdisciplinary and Peer-Reviewed |
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