The far UV CD spectra of a set of 49 proteins

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steroids drugs We employ the state averaged complete active space (CAS) method to calculate the ab initio electronic ground and excited states of N methylacetamide (NMA) steroids, toluene steroids, p cresol and 3 methylindole (3 MI), which represent chromophores that are significant in the CD spectroscopy of proteins in the far and near ultraviolet (UV) regions. The results of these calculations are used to incorporate vibronic levels of the excited states into first principles calculations of CD using an exciton approach.The far UV CD spectra of a set of 49 proteins, comprising a range of structural types, are calculated to assess the influence of the vibrational structure. The calculated spectra of helical proteins are better resolved using the vibronic parameters and correlation between the experimental and the calculated intensity of less regular structure proteins improves over most wavelengths in the far UV. steroids drugs

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