Retention of the structural properties of cholesterol on the coarse-grained level

Kevin R. Hadley, Clare McCabe

Research output: Chapter in Book/Report/Conference proceedingConference contribution


Cholesterol is an essential component of biological systems and important to the structure of biological membranes. In order to probe the effects cholesterol has on structure and self-assembly in mixed lipid systems over time scales inaccessible by atomistic simulations, a coarse-grained model for cholesterol has been developed. Typically, in the mapping of cholesterol to the coarse-grained level important molecular features, such as the multi-ring structure and the bumpy face provided by the chiral methyls, are lost. In order to correctly reproduce and predict the structures seen in pure crystalline cholesterol and liquid-crystalline lipid mixtures we believe these features must be retained. To this end, a coarse-grained force field has been developed using the RPM method formulated by Reith, Pütz, and Müller-Plathe [1, 2]. The RPM method allows for the radial distribution function of the coarse-grained molecule to match its atomistic counterpart, and so indirectly matches the structural properties of the coarse-grained model to its atomistic equivalent. Results will be presented for pure and mixed lipid systems and comparisons made to other coarse-graining methods where appropriate.
Original languageEnglish
Title of host publication2008 AIChE Annual Meeting
ISBN (Print)9780816910502
Publication statusPublished - 2008
Event2008 AIChE Annual Meeting - Philadelphia, United States
Duration: 16 Nov 200821 Nov 2008


Conference2008 AIChE Annual Meeting
Abbreviated titleAIChE 100
Country/TerritoryUnited States

ASJC Scopus subject areas

  • Chemical Engineering(all)
  • Chemistry(all)


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