Figure 3: Free energy profiling of BMAP-28 using biased MD simulation. | Scientific Reports

Figure 3: Free energy profiling of BMAP-28 using biased MD simulation.

From: Mechanistic and structural basis of bioengineered bovine Cathelicidin-5 with optimized therapeutic activity

Figure 3

The PMF profiles of BMAP-28 in eukaryotic heterogeneous membranes. (a) LLM and TLM. (b) The membrane permeation efficacy of BMAP-28 and its derivatives in E. coli membrane mimicking system studied through PMF profiling. The average ΔG estimated for the outer and inner leaflet transition are shown above the PMF graphs in the cartoon format. The energy minima for different peptides are shown inside the vertically drawn dotted lines. The horizontal axis indicates the bilayer thickness where z = 0 represent the center of the lipid-bilayer. (c) CD spectra of BMAP-28 (0.15 mg/mL) in sodium phosphate buffer and 2,2,2-trifluoroethanol solution mixture, (d) CD spectra of BMAP-28 (0.15 mg/mL) in the presence of 250 µM LUV solutions. (e) Fluorescence spectroscopy of tryptophan (W14) in presence of LUVs at P/L = 1:40.

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