title: Lipid dynamics studied by calculation of 31P solid-state NMR spectra using ensembles from molecular dynamics simulations.
abstract: We present a method to calculate (31)P solid-state NMR spectra based on the dynamic input from extended molecular dynamics (MD) simulations. The dynamic information confered by MD simulations is much more comprehensive than the information provided by traditional NMR dynamics models based on, for example, order parameters. Therefore, valuable insight into the dynamics of biomolecules may be achieved by the present method. We have applied this method to study the dynamics of lipid bilayers containing the antimicrobial peptide alamethicin, and we show that the calculated (31)P spectra obtained with input from MD simulations are in agreement with experiments under a large range of different sample conditions, including vesicles and oriented samples with and without peptides. We find that the changes in the (31)P spectra upon addition of peptide stem from lipids with reduced diffusion due to peptide-lipid interactions.
authors.affiliation: Center for Insoluble Protein Structures (inSPIN), Interdisciplinary Nanoscience Center (iNANO) and Department of Chemistry, Aarhus University , DK-8000 Aarhus C, Denmark.
authors.forename: Sara K
authors.initials: SK
authors.lastname: Hansen
authors.forename: Mikkel
authors.initials: M
authors.lastname: Vestergaard
authors.forename: Lea
authors.initials: L
authors.lastname: Thøgersen
authors.forename: Birgit
authors.initials: B
authors.lastname: Schiøtt
authors.forename: Niels Chr
authors.initials: NC
authors.lastname: Nielsen
authors.forename: Thomas
authors.initials: T
authors.lastname: Vosegaard
mesh_terms: D000408:Alamethicin / Q000737:chemistry*; D000900:Anti-Bacterial Agents / Q000737:chemistry*; D004134:Dimyristoylphosphatidylcholine / Q000737:chemistry*; D008051:Lipid Bilayers / Q000737:chemistry*; D009682:Magnetic Resonance Spectroscopy; D056004:Molecular Dynamics Simulation; D014242:Trichoderma / Q000737:chemistry
chemical_list: D000900:Anti-Bacterial Agents; D008051:Lipid Bilayers; D000408:Alamethicin; D004134:Dimyristoylphosphatidylcholine