Cannabidiol Affects Chain Packing in Lipid Membranes

Abstract

A methodology is introduced to measure the free-energy of lipid bilayer deformations from enhanced-sampling molecular dynamics simulations. The bilayer need not be homogeneous or symmetric and can be atomically detailed or coarse-grained. The method does not assume a preconceived theoretical framework, other than that of statistical thermodynamics. A set of threedimensional density maps is used to define a "reaction pathway" for both membrane leaflets, and the associated free-energy profile is computed directly from intermolecular forces and configurational sampling. Bending, thickness variations and protrusions are thus treated by a coherent computational model. Evaluation of deformations of different shape, amplitude and range confirms that the macroscopic bending modulus assumed by the Helfrich-Canham model is increasingly unsuitable below the 10-nm scale. The method is also used to quantify the effect of cholesterol at different wavelengths, and to evaluate the free-energy cost of large-scale deformations induced by the conformational cycle of a membrane transporter.

Component of Cannabis, Cannabidiol, as a Possible Drug against the Cytotoxicity of Aβ(31–35) and Aβ(25–35) Peptides: An Investigation by Molecular Dynamics and Well-Tempered Metadynamics Simulations

“…Other computational works involving CBD were performed with other proteins, CBD receptors, and lipids. 50 − 53 …”

“…S. Das et al compared neuroprotective properties of poyphenolic ligands and discovered that they could inhibit the aggregation of Aβ(1–42). Other computational works involving CBD were performed with other proteins, CBD receptors, and lipids. − …”