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- W2064220978 abstract "Antimicrobial peptides and gold nanoparticles (AuNPs) are interesting novel classes of pharmaceutically active compounds. To understand and optimize their efficacy, interactions of these systems with biological membranes need to be characterized. Given the wide range of synthetic possibilities, either by sequence design (peptides) or size, composition and ligand shell (nanoparticles), computational methods may help designing active compounds with predictable membrane permeability. Here we investigate a range of implicit membrane models, as extensions of our implicit solvent force field PFF02, to understand details of experimentally observed membrane association properties of naturally occurring antimicrobial peptides, in particular Gramicidin A/S and ligand stabilized gold nanoparticles of different size. Membrane association and penetration were studied in black lipid membrane (BLM) experiments using DOPC or DiphPC/DiphPG and DiphPE, model membranes. For Gram A we observed the transient formation of individual pores in the experiments, which are rationalized by simulations showing the dimerization of the helical peptides in the membrane. For Gram S, in agreement with the modeling results, we observe only small, fluctuating currents. We also observe size selective membrane association of the gold nanoparticles, where membrane integration of nanoparticles of 15 nm diameter generated ion-selective currents, while smaller 1.4 nm particles did not show such effects." @default.
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- W2064220978 date "2011-02-01" @default.
- W2064220978 modified "2023-09-30" @default.
- W2064220978 title "Joint Experimental and Theoretical Investigation of the Interaction Between Antimicrobial Peptides, Gold Nanoparticles and Membranes" @default.
- W2064220978 doi "https://doi.org/10.1016/j.bpj.2010.12.1359" @default.
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