TY - JOUR
T1 - Microscopic calculations of local lipid membrane permittivities and diffusion coefficients for application to electroporation analyses
AU - Joshi, R. P.
AU - Sridhara, V.
AU - Schoenbach, K. H.
N1 - Copyright:
Copyright 2008 Elsevier B.V., All rights reserved.
PY - 2006/9/22
Y1 - 2006/9/22
N2 - Interaction of electric fields with biological systems has begun to receive considerable attention for applications that include field-assisted drug delivery, medical interventions, and genetic engineering. External fields induce the strongest effects at membranes with electroporation being a common feature. Membrane transport in this context of poration is often based on continuum approaches utilizing macroscopic parameters such as the permittivity, diffusion coefficients, and mobilities. In such modeling, field dependences, local inhomogeneities, and microscopic details are usually ignored. Here, a molecular dynamics (MD) scheme is used for a more rigorous and physically realistic evaluation of such parameters for potential application to electroporative transport model development. A suitable membrane structure containing a nanopore derived from MD analysis is used as the initial geometric configuration. Both static and frequency dependent diffusion coefficients have been evaluated. Permittivities are also calculated and shown to be dramatically non-uniform in the vicinity of membranes under high external fields. A positive feedback mechanism leading to enhanced membrane fields is discussed.
AB - Interaction of electric fields with biological systems has begun to receive considerable attention for applications that include field-assisted drug delivery, medical interventions, and genetic engineering. External fields induce the strongest effects at membranes with electroporation being a common feature. Membrane transport in this context of poration is often based on continuum approaches utilizing macroscopic parameters such as the permittivity, diffusion coefficients, and mobilities. In such modeling, field dependences, local inhomogeneities, and microscopic details are usually ignored. Here, a molecular dynamics (MD) scheme is used for a more rigorous and physically realistic evaluation of such parameters for potential application to electroporative transport model development. A suitable membrane structure containing a nanopore derived from MD analysis is used as the initial geometric configuration. Both static and frequency dependent diffusion coefficients have been evaluated. Permittivities are also calculated and shown to be dramatically non-uniform in the vicinity of membranes under high external fields. A positive feedback mechanism leading to enhanced membrane fields is discussed.
KW - Electroporation
KW - Lipid membrane
KW - Molecular dynamics
KW - Transport parameters
UR - http://www.scopus.com/inward/record.url?scp=33746909801&partnerID=8YFLogxK
U2 - 10.1016/j.bbrc.2006.07.144
DO - 10.1016/j.bbrc.2006.07.144
M3 - Article
C2 - 16890913
AN - SCOPUS:33746909801
VL - 348
SP - 643
EP - 648
JO - Biochemical and Biophysical Research Communications
JF - Biochemical and Biophysical Research Communications
SN - 0006-291X
IS - 2
ER -