Influence of anesthetic and nonimmobilizer molecules on the physical properties of a polyunsaturated lipid bilayer

Article Abstract:

The effect of the anesthetics and their nonimmoblizer analogues on the physical properties of simple model membranes containing lipids with highly unsaturated acyl chains at conditions relevant to biology is investigated. The results indicate that the different distributions of anesthetic and nonimmobilizer molecules within the lipid bilayer systems seem to be a generic feature in simple models of biological membranes.

Pharmaceutical Preparation Manufacturing, Pharmaceutical preparations, Anesthetic Preparations, Lipid membranes, Chemical properties, Anesthetics

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Dissipative particle dynamics simulations of polymersomes

Article Abstract:

A dissipative particle dynamics (DPD) model of polyethylethylene-based copolymer vesicles in water is developed by introducing a new density based coarse graining and by using experimental data for interfacial tension. The results should provide guidance for theoretical derivations of scaling laws and also illustrate how spherical polymer vesicles might be studied in simulation.

Polymers, Density functionals, Density functional theory, Surface tension

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A recipe for the computation of the free energy barrier and lowest free energy path of concerted reactions

Article Abstract:

The hills method, a powerful tool to compute the multidimensional free energy surface of intrinsically concerted reactions is investigated. The findings indicate that the shift of the free energy convergence to the umbrella sampling part leaves less apprehension toward the fine-tuning of the hills method.X`Z`

Chemistry, Physical and theoretical, Physical chemistry, Gibbs' free energy, Vitamin B12 metabolism, Intrinsic factor (Physiology), Intrinsic factor

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