The interaction of C60 and its derivatives with a lipid bilayer via molecular dynamics simulations.
Coarse-grained molecular dynamics simulations have been used to explore the interactions of C(60) and its derivatives with lipid bilayers. Pristine C(60) partitions into the bilayer core, whilst C(60)(OH)(20) experiences a central energetic barrier to permeation across the bilayer. For intermediate levels of derivatization, e.g. C(60)(OH)(10), this central barrier is smaller and there is an energetic well at the bilayer/water interface, thus promoting entry into cells via bilayer permeation whilst maintaining solubility in water.
D'Rozario
Robert S G
RS
Department of Biochemistry, University of Oxford, Oxford, UK. robert.drozario@bioch.ox.ac.uk
Wee
Chze Ling
CL
Wallace
E Jayne
EJ
Sansom
Mark S P
MS
D003198:Computer Simulation; D037741:Fullerenes / Q000737:chemistry*; D008051:Lipid Bilayers / Q000737:chemistry*; D008958:Models, Molecular; D013816:Thermodynamics
D037741:Fullerenes; D008051:Lipid Bilayers