TY - JOUR
T1 - Computational simulations of the interaction of lipid membranes with DNA-functionalized gold nanoparticles.
AU - Lee, One Sun
AU - Schatz, George C.
PY - 2011
Y1 - 2011
N2 - We develop a shape-based coarse-grained (SBCG) model for DNA-functionalized gold nanoparticles (DNA-Au NPs) and use this to study the interaction of this potential antisense therapeutic with a lipid bilayer model of a cell membrane that is also represented using a coarse-grained model. Molecular dynamics simulations of the SBCG model of the DNA-Au NP show structural properties which coincide with our previous atomistic models of this system. The lipid membrane is composed of 30% negatively charged lipid (1,2-dioleoyl-sn-glycero-3-phosphoserine, DOPS) and 70% neutral lipid (1,2-dioleoyl-sn-glycero-3-phosphocholine, DOPC) in 0.15 M sodium chloride solution. Molecular dynamics (MD) simulations of the DNA-Au NP near to the lipid bilayer show that there is a higher density of DOPS than DOPC near to the DNA-Au NP since sodium counterions are able to have strong electrostatic interactions with DOPS and the DNA-Au NP at the same time. Using a steered MD simulation, we show that this counterion-mediated electrostatic interaction between DNA-Au NP and DOPS stabilizes the DNA-Au NP in direct contact with the lipid. This provides a model for interaction of DNA-Au NPs with cell membranes that does not require protein mediation.
AB - We develop a shape-based coarse-grained (SBCG) model for DNA-functionalized gold nanoparticles (DNA-Au NPs) and use this to study the interaction of this potential antisense therapeutic with a lipid bilayer model of a cell membrane that is also represented using a coarse-grained model. Molecular dynamics simulations of the SBCG model of the DNA-Au NP show structural properties which coincide with our previous atomistic models of this system. The lipid membrane is composed of 30% negatively charged lipid (1,2-dioleoyl-sn-glycero-3-phosphoserine, DOPS) and 70% neutral lipid (1,2-dioleoyl-sn-glycero-3-phosphocholine, DOPC) in 0.15 M sodium chloride solution. Molecular dynamics (MD) simulations of the DNA-Au NP near to the lipid bilayer show that there is a higher density of DOPS than DOPC near to the DNA-Au NP since sodium counterions are able to have strong electrostatic interactions with DOPS and the DNA-Au NP at the same time. Using a steered MD simulation, we show that this counterion-mediated electrostatic interaction between DNA-Au NP and DOPS stabilizes the DNA-Au NP in direct contact with the lipid. This provides a model for interaction of DNA-Au NPs with cell membranes that does not require protein mediation.
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U2 - 10.1007/978-1-61779-052-2_18
DO - 10.1007/978-1-61779-052-2_18
M3 - Article
C2 - 21424456
AN - SCOPUS:79959771848
SN - 1064-3745
VL - 726
SP - 283
EP - 296
JO - Methods in Molecular Biology
JF - Methods in Molecular Biology
ER -