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Dual-resolution molecular dynamics simulation of antimicrobials in biomembranes

Medium correlations were found between partition coefficients and the ability of OH-PBDEs to alter membrane potential in cell cultures, which is attributed to higher uptake of molecules with larger log P parameters. It was also demonstrated that in lipid bilayers, OH-PBDE molecules differ in their orientational distributions and can adopt different conformations which can affect the uptake of these molecules and influence the pathways of their toxic action.

Cholesterol is an essential component of all animal cell membranes and plays an important role in maintaining the membrane structure and physical—chemical properties necessary for correct cell functioning.

The presence of cholesterol is believed to be responsible for domain formation lipid rafts due to different interactions of cholesterol with saturated and unsaturated lipids. In order to get detailed atomistic insight into the behaviour of cholesterol in bilayers composed of lipids with varying degrees of unsaturation, we have carried out a series of molecular dynamics simulations of saturated and polyunsaturated lipid bilayers with different contents of cholesterol, as well as well-tempered metadynamics simulations with a single cholesterol molecule in these bilayers.

From these simulations we have determined distributions of cholesterol across the bilayer, its orientational properties, free energy profiles, and specific interactions of molecular groups able to form hydrogen bonds. Both molecular dynamics and metadynamics simulations showed that the most unsaturated bilayer with fatty acid chains shows behaviour which is most different from other lipids.

Molecular Dynamics of Biomembranes | Jos den Kamp | Springer

This bilayer has also the highest least negative binding free energy among liquid phase bilayers, and the lowest reorientation barrier. Furthermore, cholesterol molecules in this bilayer are often found to form head-to-tail contacts which may lead to specific clustering behaviour. Overall, our simulations support ideas that there can be a subtle interconnection between the contents of highly unsaturated fatty acids and cholesterol, deficiency or excess of each of them is related to many human afflictions and diseases.

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Create Close. Modeling of biomembranes kB 67 downloads. Antonov and Ye. Tourleigh and Olga V. Levtsova and Ksenia Tereshkina and I. Nikolaev and Mikhail P. Shaitan , Mikhail Yu. A comparative study of several model lipid bilayers of different composition, which included analysis of kinetic parameters of model lipid bilayers and permeability of bilayer membranes for small molecules, has been carried out.

The conformity of results of numeric experiments to experimental data structure of membrane lipid bilayers, lateral diffusion coefficients, and relative permeability of biomembranes for ligands is discussed in the framework of a standard molecular dynamics protocol. View on Springer. Save to Library.

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Citations Publications citing this paper. Molecular dynamics investigation of nitric oxide II interaction with a model biological membrane A. Mamonov , Vasiliy E. Stefanov , Boris F. References Publications referenced by this paper.