Structure and dynamics of phospholipid bilayers using recently developed general all-atom force fields.
Two fully hydrated pure-species phospholipids bilayers, 1,2-dimyristoyl-sn-glycero-3-phosphocholine (DMPC) and 1,2-dioleoyl-sn-glycero-3-phosphorylcholine (DOPC), in the fluid phase and explicit solvent have been studied using molecular dynamics simulation. Atom interactions were modeled using recently developed force fields based on AMBER with full atomistic details. Several representative liquid phase properties for the structure and dynamics of lipids with different length of hydrocarbon chains and different level of saturation have been reproduced without artificially biasing the system in order to match experimental data. In particular, as the new GAFF (General Amber Force Field) has not been explicitly developed to reproduce lipid characteristics and is naturally compatible with standard AMBER nucleic acids and proteins parameters, it is here proven a promising tool to study mixed lipid-protein processes as protein activity dependence on membrane composition, permeation of solute across membranes, and other cellular processes.
Rosso
Lula
L
Department of Chemistry, Imperial College London, UK.
Gould
Ian R
IR
D008051:Lipid Bilayers; D015394:Molecular Structure; D010743:Phospholipids / Q000737:chemistry*; D013816:Thermodynamics
D008051:Lipid Bilayers; D010743:Phospholipids