Lipid Structure and Dynamics Investigated by Modern ESR Techniques

Structure and Dynamics of Liquid Diphenyl Carbonate Investigated by Molecular Dynamics Simulations

We study liquid diphenyl carbonate (DPC) with molecular dynamics simulations in the temperature range from 350 to 600 K. The diiusion behavior as well as structural and relaxation properties of this complex liquid are analyzed in detail. To this end, an all-atom force eld is developed for DPC. We studied two sets of partial charges and the innuence of the torsion barrier at the carbonate group....

Structure of the antimicrobial beta-hairpin peptide protegrin-1 in a DLPC lipid bilayer investigated by molecular dynamics simulation.

All atom molecular dynamics simulations of the 18-residue beta-hairpin antimicrobial peptide protegrin-1 (PG-1, RGGRLCYCRRRFCVCVGR-NH(2)) in a fully hydrated dilauroylphosphatidylcholine (DLPC) lipid bilayer have been implemented. The goal of the reported work is to investigate the structure of the peptide in a membrane environment (previously solved only in solution [R.L. Fahrner, T. Dieckmann...

Structure and sequence determinants of aggregation investigated with molecular dynamics.

Spontaneous self-assembly and amyloid formation are a general property of many polypeptides and the information controlling these processes is encoded in the sequence. This determines the form and structural features of the interacting partners that regulate the properties of the final aggregates. Understanding the correlations between sequence, structure and dynamics in peptides and proteins a...

Membrane Protein Structure and Dynamics Studied by Site-directed Spin Labeling Esr

Dynamic structure of lipid bilayers studied by nanosecond fluorescence techniques.

Molecular motions in liposomes of dipalmitoyl-phosphatidylcholine (DPPC) were studied by nanosecond fluorescence techniques. As a fluorescent probe for the hydrocarbon region, 1,6-diphenyl-1,3,5-hexatriene (DPH) was used. Time courses of fluorescence intensity IT(t) and emission anisotropy r(t) of DPH embedded in DPPC liposomes were measured at various temperatures. The value of the fluorescenc...