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Contents Vol 63(3)

Estimating Relative Disulfide Energies: An Accurate Ab Initio Potential Energy Surface

Naomi L. Haworth A , Jason Y. Liu A , Samuel W. Fan A B , Jill E. Gready C and Merridee A. Wouters A B D
+ Author Affiliations
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A Structural & Computational Biology Division, Victor Chang Cardiac Research Institute, Sydney, NSW 2010, Australia.

B School of Medical Sciences, University of New South Wales, Sydney, NSW 2052, Australia.

C John Curtin School of Medical Research, Canberra City, ACT 2601, Australia.

D Corresponding author. Email: m.wouters@victorchang.edu.au

Australian Journal of Chemistry 63(3) 379-387 https://doi.org/10.1071/CH09456
Submitted: 31 August 2009  Accepted: 20 November 2009   Published: 26 March 2010

Abstract

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).


Acknowledgements

This research was undertaken on the NCI National Facility in Canberra, Australia, which is supported by the Australian Commonwealth Government. The authors would like to thank Dr Siiri Iismaa for critical comments on the manuscript.


References


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