title: The origin of protein sidechain order parameter distributions.
abstract: Previous work by Wand et al. (Nature 2001, 411, 501-504) showed that the NMR order parameters characterizing the amplitude of motion of protein side chains seemed to form a multimodal distribution. At the time, no detailed explanation of this at the molecular level was offered, yet three "classes" of motion were inferred. We have analyzed a larger published data set and found that, although the distribution is multimodal, the evidence for three classes is weak. More significantly, we have been able to provide a simple physical explanation for the distributions based on the results of molecular dynamics simulations. This result will aid in the interpretation of data from NMR dynamics experiments.
authors.affiliation: MRC Centre for Protein Engineering, Department of Chemistry, Lensfield Road, Cambridge, CB2 1EW, UK.
authors.forename: Robert B
authors.initials: RB
authors.lastname: Best
authors.forename: Jane
authors.initials: J
authors.lastname: Clarke
authors.forename: Martin
authors.initials: M
authors.lastname: Karplus
mesh_terms: D000596:Amino Acids / Q000737:chemistry*; D003198:Computer Simulation; D018360:Crystallography, X-Ray; D009682:Magnetic Resonance Spectroscopy; D017510:Protein Folding; D017433:Protein Structure, Secondary; D011506:Proteins / Q000737:chemistry*; D012997:Solvents / Q000737:chemistry; D013223:Statistics as Topic
chemical_list: D000596:Amino Acids; D011506:Proteins; D012997:Solvents