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A Dictionary for Protein Side-Chain Entropies from NMR Order Parameters
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Section:Abstract
On the basis of extensive molecular dynamics trajectories of several proteins into the submicrosecond range, quantitative relationships between the configurational entropy and NMR S2 order parameters are derived. Configurational entropies determined in dihedral angle space for each amino acid type are accurately parametrized in terms of arithmetically-averaged order parameters of selected N−H, C−H, and C−CH3 vectors that are accessible by NMR spectroscopy. The resulting amino acid-specific relationships have high accuracy and provide a simple dictionary for the quantitative conversion of experimental NMR S2 order parameters into the total configurational entropy and its changes. This dictionary overcomes important limitations of previous entropy estimates from NMR dynamics data.
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This article has been cited by 6 ACS Journal articles (5 most recent appear below).
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- Published In Issue June 03, 2009
- Article ASAPMay 07, 2009
- Received: March 27, 2009
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