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

Handle URI:
http://hdl.handle.net/10754/598075
Title:
Effects of deformability and thermal motion of lipid membrane on electroporation: By molecular dynamics simulations
Authors:
Sun, Sheng; Yin, Guangyao; Lee, Yi-Kuen; Wong, Joseph T.Y.; Zhang, Tong-Yi
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.
Publisher:
Elsevier BV
Journal:
Biochemical and Biophysical Research Communications
KAUST Grant Number:
SA-C0040/UK-C0016
Issue Date:
Jan-2011
DOI:
10.1016/j.bbrc.2010.12.042
PubMed ID:
21156156
Type:
Article
ISSN:
0006-291X
Sponsors:
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.
Appears in Collections:
Publications Acknowledging KAUST Support

Full metadata record

DC FieldValue Language
dc.contributor.authorSun, Shengen
dc.contributor.authorYin, Guangyaoen
dc.contributor.authorLee, Yi-Kuenen
dc.contributor.authorWong, Joseph T.Y.en
dc.contributor.authorZhang, Tong-Yien
dc.date.accessioned2016-02-25T13:12:11Zen
dc.date.available2016-02-25T13:12:11Zen
dc.date.issued2011-01en
dc.identifier.citationSun 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.en
dc.identifier.issn0006-291Xen
dc.identifier.pmid21156156en
dc.identifier.doi10.1016/j.bbrc.2010.12.042en
dc.identifier.urihttp://hdl.handle.net/10754/598075en
dc.description.abstractEffects 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.en
dc.description.sponsorshipThe 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.en
dc.publisherElsevier BVen
dc.subjectMechanical propertyen
dc.subjectMembrane electroporationen
dc.subjectMolecular dynamics simulationsen
dc.subjectThermal motionen
dc.titleEffects of deformability and thermal motion of lipid membrane on electroporation: By molecular dynamics simulationsen
dc.typeArticleen
dc.identifier.journalBiochemical and Biophysical Research Communicationsen
dc.contributor.institutionHong Kong University of Science and Technology, Hong Kong, Chinaen
kaust.grant.numberSA-C0040/UK-C0016en

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