Vibrational studies of the disulfide group in proteins : Part II. Ab initio force fields and normal mode frequencies of dimethyl, methylethyl, and diethyl disulfides
dc.contributor.author | Zhao, Wenyun | en_US |
dc.contributor.author | Krimm, Samuel | en_US |
dc.date.accessioned | 2006-04-10T13:40:12Z | |
dc.date.available | 2006-04-10T13:40:12Z | |
dc.date.issued | 1990-07 | en_US |
dc.identifier.citation | Zhao, Wenyun, Krimm, Samuel (1990/07)."Vibrational studies of the disulfide group in proteins : Part II. Ab initio force fields and normal mode frequencies of dimethyl, methylethyl, and diethyl disulfides." Journal of Molecular Structure 224(): 7-20. <http://hdl.handle.net/2027.42/28474> | en_US |
dc.identifier.uri | http://www.sciencedirect.com/science/article/B6TGS-44F7889-CH/2/a685c1f6dd3014214d6fcdb0d6e7773f | en_US |
dc.identifier.uri | https://hdl.handle.net/2027.42/28474 | |
dc.description.abstract | The geometric parameters and quadratic force constants of dimethyl disulfide, methylethyl disulfide, and diethyl disulfide in all their stable conformations and transition state conformations have been obtained from ab initio Hartree--Fock calculations with a 3-21G* basis set. Thirteen scale factors applied to the ab initio force field allow the reproduction of 62 observed frequencies with an average error of 0.5%. Relationships between the SS and CS stretch frequencies and the conformer internal rotation geometry are obtained. The results reported here provide a good basis for further investigation of the vibrational spectra of proteins containing cystine residues. | en_US |
dc.format.extent | 893249 bytes | |
dc.format.extent | 3118 bytes | |
dc.format.mimetype | application/pdf | |
dc.format.mimetype | text/plain | |
dc.language.iso | en_US | |
dc.publisher | Elsevier | en_US |
dc.title | Vibrational studies of the disulfide group in proteins : Part II. Ab initio force fields and normal mode frequencies of dimethyl, methylethyl, and diethyl disulfides | en_US |
dc.type | Article | en_US |
dc.rights.robots | IndexNoFollow | en_US |
dc.subject.hlbsecondlevel | Materials Science and Engineering | en_US |
dc.subject.hlbsecondlevel | Chemistry | en_US |
dc.subject.hlbsecondlevel | Chemical Engineering | en_US |
dc.subject.hlbtoplevel | Science | en_US |
dc.subject.hlbtoplevel | Engineering | en_US |
dc.description.peerreviewed | Peer Reviewed | en_US |
dc.contributor.affiliationum | Biophysics Research Division and Department of Physics, University of Michigan, Ann Arbor, MI 48109 U.S.A. | en_US |
dc.contributor.affiliationum | Biophysics Research Division and Department of Physics, University of Michigan, Ann Arbor, MI 48109 U.S.A. | en_US |
dc.description.bitstreamurl | http://deepblue.lib.umich.edu/bitstream/2027.42/28474/1/0000265.pdf | en_US |
dc.identifier.doi | http://dx.doi.org/10.1016/0022-2860(90)87003-G | en_US |
dc.identifier.source | Journal of Molecular Structure | en_US |
dc.owningcollname | Interdisciplinary and Peer-Reviewed |
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