Determination of protein fold class from Raman or Raman optical activity spectra using random forests.

ABSTRACT: Knowledge of the fold class of a protein is valuable because fold class gives an indication of protein function and evolution. Fold class can be accurately determined from a crystal structure or NMR structure, though these methods are expensive, time-consuming, and inapplicable to all proteins. In contrast, vibrational spectra [infra-red, Raman, or Raman optical activity (ROA)] are rapidly obtained for proteins under wide range of biological molecules under diverse experimental and physiological conditions. Here, we show that the fold class of a protein can be determined from Raman or ROA spectra by converting a spectrum into data of 10 cm(-1) bin widths and applying the random forest machine learning algorithm. Spectral data from 605 and 1785 cm(-1) were analyzed, as well as the amide I,

SUBMITTER: Kinalwa M 

PROVIDER: S-EPMC3218359 | biostudies-literature | 2011 Oct

REPOSITORIES: biostudies-literature