5-Cyanoindole Abstract

The nitrile bandwidth (CN) of 5-Cyanoindole tryptophan stretching vibration is a significant expansion upon hydration. So it was a useful infrared sensor hydration of the local environment of proteins are suggested. the spectral broadening results However, the molecular mechanism of this hydration is induced in uncoated function known experimental are difficult interpretation. We examine how the interaction of water with different locations of 5-Cyanoindole, the side chain of tryptophan 5-cyano affecting C N stretching a molecular electronic structure combined approach / dynamic. It should be noted that in addition to these interactions with the nitrile, water interactions with the indole ring to play an important role in mediating the C = N stretching. Thus, this study provides a molecular basis to understand how the hydration is C≡N band 5-cyanotryptophan elongation. In addition, an empirical model, which includes the interaction of both the nitrile and indole groups of water, was developed for the prediction of the stretching band C≡N by molecular dynamics simulations.