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On the relationship between NMR-derived amide order parameters and protein backbone entropy changes.

ABSTRACT: Molecular dynamics simulations are used to analyze the relationship between NMR-derived squared generalized order parameters of amide NH groups and backbone entropy. Amide order parameters (O(2) NH ) are largely determined by the secondary structure and average values appear unrelated to the overall flexibility of the protein. However, analysis of the more flexible subset (O(2) NH ?

SUBMITTER: Sharp KA

PROVIDER: S-EPMC4400257 | biostudies-literature | 2015 May

REPOSITORIES: biostudies-literature

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On the relationship between NMR-derived amide order parameters and protein backbone entropy changes.

Sharp Kim A KA O'Brien Evan E Kasinath Vignesh V Wand A Joshua AJ

Proteins 20150325 5

Molecular dynamics simulations are used to analyze the relationship between NMR-derived squared generalized order parameters of amide NH groups and backbone entropy. Amide order parameters (O(2) NH ) are largely determined by the secondary structure and average values appear unrelated to the overall flexibility of the protein. However, analysis of the more flexible subset (O(2) NH < 0.8) shows that these report both on the local flexibility of the protein and on a different component of the con ...[more]

PMID: 25739366

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