Optimization of Model Parameters for Describing the Amide I Spectrum of a Large Set of Proteins

What is it about?

A Matlab program was developed that successfully calculates the infrared spectrum of the backbone C=O vibrations of proteins (amide I vibration). A set of 44 experimental protein spectra and a rigorous quality criterion was used to optimise and validate the approach.

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Why is it important?

The amide I absorption is probably the most-studied infrared absorption band in the life sciences. It is used to estimate the secondary structure composition of proteins and to monitor conformational changes of proteins. A theoretical understanding is important to improve its interpretation.