An ab initio study on the torsional surface of alkanes and its effect on molecular simulations of alkanes and a DPPC bilayer

Article Abstract:

Energies of 119 conformations of normal alkanes from butane to heptane were calculated at approximately the CCSD(T)/cc-pVQZ level. It was found that, C27r simulations of a hydrated DPPC lipid bilayer yield improved agreement with the experimental NMR deuterium order parameters for the aliphatic chain ends.

Industrial Organic Chemicals, Acyclic Chemicals, Analysis, Aliphatic compounds, Alkanes, Atomic properties

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Molecular dynamics simulations of octyl glucoside micelles: Dynamic properties

Article Abstract:

Dynamic properties of octyl glucoside (OG) micelles are explored using molecular dynamics simulations. Systems studied included individual beta-OG micelles containing 10,20,27,34, 50, and 75 lipids, two 20 lipid beta-OG micelles, a disperse solution of 27 beta-OG, and four molecules of glucose.

Science & research, Industrial organic chemicals, not elsewhere classified, Glucosides, Usage, Chemistry, Physical and theoretical, Physical chemistry, Mechanical properties

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Molecular dynamics simulations of octyl glucoside micelles: structural properties

Article Abstract:

Research into the impact of aggregate size on structural properties of octyl glucoside micelles is presented. These micelles show nonspherical shapes that fluctuate on the hundreds of ps time scale.

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