Estimating relative disulfide energies : an accurate ab initio potential energy surface
Data(s) |
01/01/2010
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Resumo |
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<sup>–1</sup> were seen for conformations with χ<sub>2</sub> between –60° and 30°, or with χ<sub>3</sub> 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<sup>–1</sup> respectively). Results are incorporated into a web application that calculates relative torsional energies from disulfide dihedral angles (http://www.sbinf.org/applications/pes.html).<br /> |
Identificador | |
Idioma(s) |
eng |
Publicador |
CSIRO |
Relação |
http://dro.deakin.edu.au/eserv/DU:30038980/haworth-estimatingrelative-2010.pdf http://dx.doi.org/10.1071/CH09456 |
Direitos |
2010, CSIRO |
Palavras-Chave | #disulfide torsional energy |
Tipo |
Journal Article |