Estimating relative disulfide energies : an accurate ab initio potential energy surface

Haworth, Naomi L., Liu, Jason Y., Fan, Samuel W., Gready, Jill E. and Wouters, Merridee A. 2010, Estimating relative disulfide energies : an accurate ab initio potential energy surface, Australian journal of chemistry, vol. 63, no. 3, pp. 379-387.

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Title Estimating relative disulfide energies : an accurate ab initio potential energy surface
Formatted title Estimating Relative Disulfide Energies: An Accurate Ab Initio Potential Energy Surface
Author(s) Haworth, Naomi L.
Liu, Jason Y.
Fan, Samuel W.
Gready, Jill E.
Wouters, Merridee A.
Journal name Australian journal of chemistry
Volume number 63
Issue number 3
Start page 379
End page 387
Total pages 9
Publisher CSIRO
Place of publication Melbourne, Vic.
Publication date 2010
ISSN 0004-9425
1445-0038
Keyword(s) disulfide torsional energy
Summary Disulfide torsional energy, a good predictor of disulfide redox potential in proteins, may be estimated by interpolation on a potential energy surface (PES) describing the twisting of diethyl disulfide through its three central dihedral angles. Here we update PES calculations at the M05-2X level of theory with the 6-31G(d) basis set. Although the surface shows no qualitative differences from an earlier MP2(full) PES, energy differences greater than 1 kJ mol–1 were seen for conformations with χ2 between –60° and 30°, or with χ3 below 60° or above 130°. This is particularly significant for highly strained disulfides that are likely to be spontaneously reduced by mechanical means. In benchmarking against the high-level G3X method, M05-2X showed significantly reduced root mean squared deviation compared with MP2(full) (1.0 versus 2.0 kJ mol–1 respectively). Results are incorporated into a web application that calculates relative torsional energies from disulfide dihedral angles (http://www.sbinf.org/applications/pes.html).
Language eng
Field of Research 060199 Biochemistry and Cell Biology not elsewhere classified
Socio Economic Objective 970106 Expanding Knowledge in the Biological Sciences
HERDC Research category C1.1 Refereed article in a scholarly journal
ERA Research output type C Journal article
Copyright notice ©2010, CSIRO
Persistent URL http://hdl.handle.net/10536/DRO/DU:30038980

Document type: Journal Article
Collection: School of Life and Environmental Sciences
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