Modeling Sample Disorder in Site-Specific Dichroism Studies of Uniaxial Systems

Site-specific infrared dichroism is an emerging method capable of proposing a model for the backbone structure of a transmembrane α-helix within a helical bundle. Dichroism measurements of single, isotopically enhanced vibrational modes (e.g., Amide I ¹³C=¹⁸O or Gly CD₂ stretching modes) can yield precise orientational restraints for the monomer helix protomer that can be used as refinement constraints in model building of the entire helical bundle. Essential, however, for the interpretation of the dichroism measurements, is an accurate modeling of the sample disorder. In this study we derive an enhanced and more realistic modeling of the sample disorder based on a Gaussian distribution of the chromophore around a particular angle. The enhanced utility of the Gaussian model is exemplified by the comparative data analysis based on the aforementioned model to previously employed models.