Alamethicin simulation

A number of NMR investigations of alamethicin in SDS micelles and in methanol or aqueous methanol solution have been conducted concerning the conformation of the monomers. The results of these investigations indicate that the N-terminal region is of a-helical character with several 3.O10 parts in the C-terminal region. The NOE distance restrained/simulated annealing study of alamethicin incorporated into SDS micelles produced data... 

Alamethicin Helices in a Bilayer and in Solution Molecular Dynamics Simulations. 

Tieleman DP, Sansom MSP, Berendsen HJC (1999) Alamethicin helices in a bilayer and in solution molecular dynamics simulations. Biophys J 76(l) 40-49... 

Pan J, Tieleman DP, Nagle JF, Kucerka N, Tristram-Nagle S (2009) Alamethicin in lipid bilayers combined use of X-ray scattering and MD simulations. Biochim Biophys Acta 1788(6) 1387-1397... 

Tieleman PD, Forest LR, Samsom MSP, Berendsen HJC (1998) Lipid properties and the orientation of aromatic residues in OmpF, influenza M2, and alamethicin systems molecular dynamics simulations. Biochemistry 37(50) 17554-17561... 

Hansen et al. showed from molecular dynamics experiments P NMR solid state spectra are simulated. This was used to investigate the interaction between of lipid bilayers containing the antimicrobial peptides e.g. alamethicin. Close agreement was found for a range of peptides between simulation and experimental results. A comment was made on the diffusion rate of the phospholipids and the effect it has the NMR spectra. ... 

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