Effects of deformability and thermal motion of lipid membrane on electroporation: By molecular dynamics simulations

Type
Article

Authors
Sun, Sheng
Yin, Guangyao
Lee, Yi-Kuen
Wong, Joseph T.Y.
Zhang, Tong-Yi

KAUST Grant Number
SA-C0040/UK-C0016

Date
2011-01

Abstract
Effects of mechanical properties and thermal motion of POPE lipid membrane on electroporation were studied by molecular dynamics simulations. Among simulations in which specific atoms of lipids were artificially constrained at their equilibrium positions using a spring with force constant of 2.0kcal/(molÅ2) in the external electric field of 1.4kcal/(molÅe), only constraint on lateral motions of lipid tails prohibited electroporation while non-tail parts had little effects. When force constant decreased to 0.2kcal/(molÅ2) in the position constraints on lipid tails in the external electric field of 2.0kcal/(molÅe), water molecules began to enter the membrane. Position constraints of lipid tails allow water to penetrate from both sides of membrane. Thermal motion of lipids can induce initial defects in the hydrophobic core of membrane, which are favorable nucleation sites for electroporation. Simulations at different temperatures revealed that as the temperature increases, the time taken to the initial pore formation will decrease. © 2010 Elsevier Inc.

Citation
Sun S, Yin G, Lee Y-K, Wong JTY, Zhang T-Y (2011) Effects of deformability and thermal motion of lipid membrane on electroporation: By molecular dynamics simulations. Biochemical and Biophysical Research Communications 404: 684–688. Available: http://dx.doi.org/10.1016/j.bbrc.2010.12.042.

Acknowledgements
The work was partially supported by a Research Project Competition Grant, RPC06/07.SC10, from the Hong Kong University of Science and Technology (HKUST) and partially supported by a grant from KAUST (Award No. SA-C0040/UK-C0016). S. Sun and Y.G. Yin were partially supported by the Bioengineering Graduate Program of HKUST.

Publisher
Elsevier BV

Journal
Biochemical and Biophysical Research Communications

DOI
10.1016/j.bbrc.2010.12.042

PubMed ID
21156156

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