Approximate reconstruction of continuous spatially complex domain motions by multialignment NMR residual dipolar couplings.

Journal Article (Letter)

NMR spectroscopy is one of the most powerful techniques for studying the internal dynamics of biomolecules. Current formalisms approximate the dynamics using simple continuous motional models or models involving discrete jumps between a small number of states. However, no approach currently exists for interpreting NMR data in terms of continuous spatially complex motional paths that may feature more than one distinct maneuver. Here, we present an approach for approximately reconstructing spatially complex continuous motions of chiral domains using NMR anisotropic interactions. The key is to express Wigner matrix elements, which can be determined experimentally using residual dipolar couplings, as a line integral over a curve in configuration space containing an ensemble of conformations and to approximate the curve using a series of geodesic segments. Using this approach and five sets of synthetic residual dipolar couplings computed for five linearly independent alignment conditions, we show that it is theoretically possible to reconstruct salient features of a multisegment interhelical motional trajectory obtained from a 65 ns molecular dynamics simulation of a stem-loop RNA. Our study shows that the 3-D atomic reconstruction of complex motions in biomolecules is within experimental reach.

Full Text

Duke Authors

Cited Authors

  • Fisher, CK; Al-Hashimi, HM

Published Date

  • May 7, 2009

Published In

Volume / Issue

  • 113 / 18

Start / End Page

  • 6173 - 6176

PubMed ID

  • 19358547

Pubmed Central ID

  • PMC2940711

International Standard Serial Number (ISSN)

  • 1520-6106

Digital Object Identifier (DOI)

  • 10.1021/jp900411z


  • eng

Conference Location

  • United States