Spectral Simulations

Most studies using 2D-IR correlation spectroscopy have interpreted the synchronous and asynchronous maps in terms of changes in intensity. However, shifts in band position, which can be associated with protein environmental changes, or changes in bandwidth can affect the maps, mainly the asynchronous one. Also, it has been demonstrated that spectral effects aside from true asynchronism can generate peaks in the correlation maps (Lefevre et al. 2004). tterefore, spectral simulations are needed to understand the changes observed in complex processes such as those observed in proteins.

To carry out the simulations, Gaussian peaks are generated using the general Gaussian equation:

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In all simulations each dynamic spectrum consists of 13 spectra with 130 points equivalent to an amide I band in the region 1,700-1,600 cm-1 with a nominal resolution of 2 cm-1, tte changes are assumed to be linear, tte maps are obtained assuming that one or two peaks are changing.

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