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The PAHs HA distance is about 3.5 Å and the most probable orientation for both analytes is plane parallel to the aromatic fragments of HA.
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The azimuth estimated using our formulation is in agreement with the probable orientation of the aqueduct.
Our results demonstrate a correlation between the most probable orientation of the magnetization vector, the system's parameters, and the external magnetic field.
The most probable orientation of PG-1 is that with the lowest relative transfer free energy.
In the present work, we investigate the ability of continuum approaches to predict the most probable orientation of the β-hairpin antimicrobial peptide Protegrin-1 (PG-1) in DLPC lipid bilayers by calculating the difference in the transfer free energy from an aqueous environment to a membrane-water environment for multiple orientations.
We carried out a comprehensive search over the two angles with a 5° resolution to determine the most probable orientation of PG-1 in DLPC bilayer.
A parameter based on the strain energy density (SED) and predicting the onset of primary crack and its probable orientation was identified for such materials according to the investigations of Mars and Fatemi [1].
Nevertheless, the model is able to illustrate the most probable orientation distribution in the headbox flow under turbulent conditions (e.g. [6, 7]) and near walls [8].
The most probable orientation obtained using our method and even from NMR data [34] depend on the backbone and side-chain conformations.
The non-polar contribution to the transfer free energy is essentially important in determining the most probable orientation in heterogeneous environment like lipid bilayers.
In general, the entire range of orientations is predicted to be populated for each parameter combination, but there are distinct peaks in the histograms, indicating that separate classes exist into which the most probable orientations fall.
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