Research output: Contribution to journal › Article › peer-review
Molecular-level insight into the interactions of DNA with phospholipid bilayers: barriers and triggers. / Антипина, А.Ю.; Гуртовенко, Андрей Алексеевич.
In: RSC Advances, Vol. 6, No. 43, 2016, p. 36425 - 36432.Research output: Contribution to journal › Article › peer-review
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TY - JOUR
T1 - Molecular-level insight into the interactions of DNA with phospholipid bilayers: barriers and triggers
AU - Антипина, А.Ю.
AU - Гуртовенко, Андрей Алексеевич
PY - 2016
Y1 - 2016
N2 - Interactions of nuclear acids with cell membranes are at the heart of numerous biomedical and nanotechnological applications of DNA and DNA-based nanodevices. Despite enormous recent development in DNA nanotechnology, very little is known about DNA–membrane interactions at a molecular level. Here we employ biased atomic-scale computer simulations to calculate for the first time the free energy profile for partitioning a DNA molecule into a phospholipid bilayer, a system that is routinely used to mimic the properties of cell membranes. Our findings clearly show that a zwitterionic lipid bilayer represents a repulsive barrier for DNA: the potential of the mean force profile does not develop any local minima upon moving DNA from water into the lipid/water interface. This energetic barrier can be overcome e.g. via adsorption of divalent calcium ions on the surface of a lipid bilayer, which makes the lipid bilayer effectively cationic. Indeed, our biased molecular dynamics simulations confirm that the correspondin
AB - Interactions of nuclear acids with cell membranes are at the heart of numerous biomedical and nanotechnological applications of DNA and DNA-based nanodevices. Despite enormous recent development in DNA nanotechnology, very little is known about DNA–membrane interactions at a molecular level. Here we employ biased atomic-scale computer simulations to calculate for the first time the free energy profile for partitioning a DNA molecule into a phospholipid bilayer, a system that is routinely used to mimic the properties of cell membranes. Our findings clearly show that a zwitterionic lipid bilayer represents a repulsive barrier for DNA: the potential of the mean force profile does not develop any local minima upon moving DNA from water into the lipid/water interface. This energetic barrier can be overcome e.g. via adsorption of divalent calcium ions on the surface of a lipid bilayer, which makes the lipid bilayer effectively cationic. Indeed, our biased molecular dynamics simulations confirm that the correspondin
U2 - 10.1039/C6RA05607E
DO - 10.1039/C6RA05607E
M3 - Article
VL - 6
SP - 36425
EP - 36432
JO - RSC Advances
JF - RSC Advances
SN - 2046-2069
IS - 43
ER -
ID: 7563656