Synthetic polymers and biomembranes: How do they interact? Atomistic molecular dynamics simulation study of PEO in contact with a DMPC lipid bilayer

Article Abstract:

Molecular dynamics (MD) and steered molecular dynamics (SMD) simulations are used to investigate the structural and dynamical properties of poly(ethylene oxide) (PEO) at the dimyristoylphospatidylcholine (DMPC) bilayer/water interface. The results have indicated the presence of a barrier for the PEO penetration of the DMPC bilayer, where the calculated barrier is connected to an entropic penalty due to a restriction of polymer conformational freedom inside the bilayer.

All Other Basic Organic Chemical Manufacturing, Ethylene Oxide, Polymers, Lipid membranes, Properties, Structure

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A new 2,2,2-trifluoroethanol model for molecular dynamics simulations

Article Abstract:

A new model of 2,2,2-trifluoroethanol (TFE) suitable for condensed phase simulations is presented. The properties of the new model was compared with the available experimental data over a range of temperatures and the results indicate that the model reproduces the experimental properties of the neat liquid and of the mixtures with water.

Ethanol, Ethyl Alcohol Manufacturing, Alcohol, Alcohol, Denatured

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The influence of trifluoromethyl groups on the miscibility of fluorinated alcohols with water: A molecular dynamics simulation study of 1,1,1-trifluoropropan-2-ol in aqueous solution

Article Abstract:

1,1,1-trifluoropropan-2-ol (TFIP) alcohol is used to study the influence of trifluoromethyl groups (CF3) on the physicochemical properties of fluorinated organic molecules. The difference in organization of hydration shell around the CF3 and CH3 groups helped in determining the trifluoromethanol and 1,1,1,3,3,3-hexafluropropano-2-ol.

Water, Thermodynamics, Fluorine compounds, Alcohols

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