An NMR database for simulations of membrane dynamics

Avigdor Leftin, Michael F Brown

Research output: Contribution to journalArticle

64 Citations (Scopus)

Abstract

Computational methods are powerful in capturing the results of experimental studies in terms of force fields that both explain and predict biological structures. Validation of molecular simulations requires comparison with experimental data to test and confirm computational predictions. Here we report a comprehensive database of NMR results for membrane phospholipids with interpretations intended to be accessible by non-NMR specialists. Experimental 13C-1H and 2H NMR segmental order parameters (SCH or SCD) and spin-lattice (Zeeman) relaxation times (T1Z) are summarized in convenient tabular form for various saturated, unsaturated, and biological membrane phospholipids. Segmental order parameters give direct information about bilayer structural properties, including the area per lipid and volumetric hydrocarbon thickness. In addition, relaxation rates provide complementary information about molecular dynamics. Particular attention is paid to the magnetic field dependence (frequency dispersion) of the NMR relaxation rates in terms of various simplified power laws. Model-free reduction of the T1Z studies in terms of a power-law formalism shows that the relaxation rates for saturated phosphatidylcholines follow a single frequency-dispersive trend within the MHz regime. We show how analytical models can guide the continued development of atomistic and coarse-grained force fields. Our interpretation suggests that lipid diffusion and collective order fluctuations are implicitly governed by the viscoelastic nature of the liquid-crystalline ensemble. Collective bilayer excitations are emergent over mesoscopic length scales that fall between the molecular and bilayer dimensions, and are important for lipid organization and lipid-protein interactions. Future conceptual advances and theoretical reductions will foster understanding of biomembrane structural dynamics through a synergy of NMR measurements and molecular simulations.

Original languageEnglish (US)
Pages (from-to)818-839
Number of pages22
JournalBBA - Biomembranes
Volume1808
Issue number3
DOIs
StatePublished - Mar 2011

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Nuclear magnetic resonance
Databases
Membranes
Lipids
Phospholipids
Biological membranes
Spin-lattice relaxation
Structural dynamics
Magnetic Fields
Molecular Dynamics Simulation
Hydrocarbons
Computational methods
Phosphatidylcholines
Relaxation time
Molecular dynamics
Structural properties
Analytical models
Magnetic fields
Crystalline materials
Liquids

ASJC Scopus subject areas

  • Biochemistry
  • Cell Biology
  • Biophysics

Cite this

An NMR database for simulations of membrane dynamics. / Leftin, Avigdor; Brown, Michael F.

In: BBA - Biomembranes, Vol. 1808, No. 3, 03.2011, p. 818-839.

Research output: Contribution to journalArticle

Leftin, Avigdor ; Brown, Michael F. / An NMR database for simulations of membrane dynamics. In: BBA - Biomembranes. 2011 ; Vol. 1808, No. 3. pp. 818-839.
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