title: Molecular dynamics simulation of dipalmitoylphosphatidylserine bilayer with Na+ counterions.
abstract: We performed a molecular dynamics simulation of dipalmitoylphosphatidylserine (DPPS) bilayer with Na+ counterions. We found that hydrogen bonding between the NH group and the phosphate group leads to a reduction in the area per headgroup when compared to the area in dipalmitoylphosphatidylcholine bilayer. The Na+ ions bind to the oxygen in the carboxyl group of serine, thus giving rise to a dipolar bilayer similar to dipalmitoylphosphatidylethanolamine bilayer. The results of the simulation show that counterions play a crucial role in determining the structural and electrostatic properties of DPPS bilayer.
authors.affiliation: Department of Chemistry, University of North Carolina, Chapel Hill, North Carolina 27599, USA.
authors.forename: Sagar A
authors.initials: SA
authors.lastname: Pandit
authors.forename: Max L
authors.initials: ML
authors.lastname: Berkowitz
mesh_terms: D055592:Biophysical Phenomena; D001703:Biophysics; D006859:Hydrogen; D006860:Hydrogen Bonding; D007477:Ions; D008051:Lipid Bilayers; D008956:Models, Chemical; D008958:Models, Molecular; D015233:Models, Statistical; D018377:Neurotransmitter Agents / Q000378:metabolism; D010100:Oxygen / Q000378:metabolism; D010718:Phosphatidylserines / Q000737:chemistry*; D012694:Serine / Q000737:chemistry; D012964:Sodium / Q000737:chemistry*; D055672:Static Electricity; D013997:Time Factors
chemical_list: D007477:Ions; D008051:Lipid Bilayers; D018377:Neurotransmitter Agents; D010718:Phosphatidylserines; C038694:dipalmitoylphosphatidylserine; D012694:Serine; D006859:Hydrogen; D012964:Sodium; D010100:Oxygen