Abstract
| Language | English |
|---|---|
| Pages | 677-692 |
| Number of pages | 16 |
| Journal | International Journal for Numerical Methods in Fluids |
| Volume | 57 |
| Issue number | 5 |
| DOIs | |
| Publication status | Published - 28 Jun 2008 |
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Keywords
- shock wave
- biological membrane
- molecular dynamics
- diffusion
- mass transport
- nanoscience
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Molecular dynamics study of the interaction of a shock wave with a biological membrane. / Lechuga, J.; Drikakis, D.; Pal, S.
In: International Journal for Numerical Methods in Fluids , Vol. 57, No. 5, 28.06.2008, p. 677-692.Research output: Contribution to journal › Article
TY - JOUR
T1 - Molecular dynamics study of the interaction of a shock wave with a biological membrane
AU - Lechuga, J.
AU - Drikakis, D.
AU - Pal, S.
PY - 2008/6/28
Y1 - 2008/6/28
N2 - This paper presents a computational study of the interaction of a shock wave with a biological membrane. The membrane model comprises 21 555 atoms which build 66 dalmitoyloleoylphosphatidylcholine (POPC) lipids forming the bilayer, and 4237 water molecules, with the distance between the layers being set to fit around the actual membrane thickness (54 Å), and the lattice period being set to fit the actual surface density of lipid molecules. We have employed a molecular dynamics method for solving the Newton equations of motion numerically thereby providing a strategy to understand the basic physics of the biological structure at atomistic level. A shock wave has been modelled as an impulse of 40 Pa s, and simulations for the interaction of the shock wave with the membrane have been performed for 200 ps to investigate the different effects of the shock wave on different membrane properties including thickness, area, volume, order parameter and lateral diffusion.
AB - This paper presents a computational study of the interaction of a shock wave with a biological membrane. The membrane model comprises 21 555 atoms which build 66 dalmitoyloleoylphosphatidylcholine (POPC) lipids forming the bilayer, and 4237 water molecules, with the distance between the layers being set to fit around the actual membrane thickness (54 Å), and the lattice period being set to fit the actual surface density of lipid molecules. We have employed a molecular dynamics method for solving the Newton equations of motion numerically thereby providing a strategy to understand the basic physics of the biological structure at atomistic level. A shock wave has been modelled as an impulse of 40 Pa s, and simulations for the interaction of the shock wave with the membrane have been performed for 200 ps to investigate the different effects of the shock wave on different membrane properties including thickness, area, volume, order parameter and lateral diffusion.
KW - shock wave
KW - biological membrane
KW - molecular dynamics
KW - diffusion
KW - mass transport
KW - nanoscience
UR - http://www.scopus.com/inward/record.url?eid=2-s2.0-45749115461&partnerID=40&md5=b9bf4cbf9cabea8194f70a2410210c6c
U2 - 10.1002/fld.1588
DO - 10.1002/fld.1588
M3 - Article
VL - 57
SP - 677
EP - 692
JO - International Journal of Numerical Methods in Fluids
T2 - International Journal of Numerical Methods in Fluids
JF - International Journal of Numerical Methods in Fluids
SN - 0271-2091
IS - 5
ER -