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.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2005
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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.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2001
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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.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2000
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