Paper Citing NAMD - Abstract
Sun, Sheng; Yin, Guangyao; Lee, Yi-Kuen; Wong, Joseph T. Y.; Zhang, Tong-Yi
Effects of deformability and thermal motion of lipid membrane on electroporation: By molecular dynamics simulations
BIOCHEMICAL AND BIOPHYSICAL RESEARCH COMMUNICATIONS, 404:684-688, JAN 14 2011
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 2.0 kcal/(mol angstrom(2)) in the external electric field of 1.4 kcal/(mol angstrom e), only constraint on lateral motions of lipid tails prohibited electroporation while non-tail parts had little effects. When force constant decreased to 0.2 kcal/(mol angstrom(2)) in the position constraints on lipid tails in the external electric field of 2.0 kcal/(mol angstrom e), 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. (C) 2010 Elsevier Inc. All rights reserved.
