title: Circular and linear dichroism of proteins.
abstract: Circular dichroism (CD) is an important technique in the structural characterisation of proteins, and especially for secondary structure determination. The CD of proteins can be calculated from first principles using the so-called matrix method, with an accuracy which is almost quantitative for helical proteins. Thus, for proteins of unknown structure, CD calculations and experimental data can be used in conjunction to aid structure analysis. Linear dichroism (LD) can be calculated using analogous methodology and has been used to establish the relative orientations of subunits in proteins and protein orientation in an environment such as a membrane. However, simple analysis of LD data is not possible, due to overlapping transitions. So coupling the calculations and experiment is an important strategy. In this paper, the use of LD for the determination of protein orientation and how these data can be interpreted with the aid of calculations, are discussed. We review methods for the calculation of CD spectra, focusing on semiempirical and ab initio parameter sets used in the matrix method. Lastly, a new web interface for online CD and LD calculation is presented.
authors.affiliation: School of Chemistry, University of Nottingham, University Park, Nottingham, UK NG7 2RD.
authors.forename: Benjamin M
authors.initials: BM
authors.lastname: Bulheller
authors.forename: Alison
authors.initials: A
authors.lastname: Rodger
authors.forename: Jonathan D
authors.initials: JD
authors.lastname: Hirst
mesh_terms: D002942:Circular Dichroism / Q000379:methods*; D011487:Protein Conformation; D011506:Proteins / Q000737:chemistry*; D013057:Spectrum Analysis / Q000379:methods*
chemical_list: D011506:Proteins