Estimating Relative Disulfide Energies: An Accurate Ab Initio Potential Energy Surface
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]
|Collections||ANU Research Publications|
|Source:||Australian Journal of Chemistry|
|01_Haworth_Estimating_Relative_Disulfide_2010.pdf||1.58 MB||Adobe PDF||Request a copy|
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