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Author Kopelevich, Dmitry I. ♦ Nagle, John F.
Source United States Department of Energy Office of Scientific and Technical Information
Content type Text
Language English
Subject Keyword INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY ♦ ATOMS ♦ CORRELATIONS ♦ FLUIDS ♦ FORECASTING ♦ HYDROCARBONS ♦ INCLUSIONS ♦ LIPIDS ♦ MEMBRANES ♦ SIMULATION
Abstract It is becoming recognized from simulations, and to a lesser extent from experiment, that the classical Helfrich-Canham membrane continuum mechanics model can be fruitfully enriched by the inclusion of molecular tilt, even in the fluid, chain disordered, biologically relevant phase of lipid bilayers. Enriched continuum theories then add a tilt modulus κ{sub θ} to accompany the well recognized bending modulus κ. Different enrichment theories largely agree for many properties, but it has been noticed that there is considerable disagreement in one prediction; one theory postulates that the average length of the hydrocarbon chain tails increases strongly with increasing tilt and another predicts no increase. Our analysis of an all-atom simulation favors the latter theory, but it also shows that the overall tail length decreases slightly with increasing tilt. We show that this deviation from continuum theory can be reconciled by consideration of the average shape of the tails, which is a descriptor not obviously includable in continuum theory.
ISSN 00219606
Educational Use Research
Learning Resource Type Article
Publisher Date 2015-10-21
Publisher Place United States
Journal Journal of Chemical Physics
Volume Number 143
Issue Number 15


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