title: Molecular modelling of membrane sterols with the use of the GROMOS 96 force field.
abstract: Membrane located sterols determine the structure and function of eucariotic cell membranes. Moreover, they are targets for important antifungal antibiotic amphotericin B. Knowledge about the geometry and dynamics of sterols in the environment of lipidic membranes is necessary to understand their functions. However, due to the dynamic character of the membrane, no experimental data about sterol behaviour on the molecular level is available. Hence molecular modelling simulations could be a source of useful information. The main goal of this paper is to prove the adequacy of the GROMOS 96 force field for molecular simulations of membrane sterols. We focused our attention on the reproduction of characteristic geometrical features observed in the crystal of cholesterol hemiethanolate by molecular dynamics simulations. The results presented clearly indicate that the GROMOS 96 force field can be a useful tool to simulate the highly lipophilic systems. Moreover, interactions responsible for the stability of such systems can also be recognised.
authors.affiliation: Laboratory of Medical Informatics, Medical University of Gdansk, ul. Debinki 1, PL-80211, Gdansk, Poland.
authors.forename: Mariusz
authors.initials: M
authors.lastname: Baran
authors.forename: Jan
authors.initials: J
authors.lastname: Mazerski
mesh_terms: D002462:Cell Membrane / Q000737:chemistry*; D002784:Cholesterol / Q000737:chemistry; D003460:Crystallization; D004875:Ergosterol / Q000737:chemistry; D000431:Ethanol; D005057:Eukaryotic Cells / Q000648:ultrastructure*; D006860:Hydrogen Bonding; D008958:Models, Molecular; D015394:Molecular Structure; D009038:Motion; D013261:Sterols / Q000737:chemistry*
chemical_list: D013261:Sterols; D000431:Ethanol; D002784:Cholesterol; D004875:Ergosterol