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

Haworth, Naomi; Liu, Jason Y; Fan, Samuel W; Gready, Jill; Wouters, M

Description

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 Ξ2...[Show more]

CollectionsANU Research Publications
Date published: 2010
Type: Journal article
URI: http://hdl.handle.net/1885/39430
Source: Australian Journal of Chemistry
DOI: 10.1071/CH09456

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