Ethanol interacting with a membrane

Molecular Dynamics simulation of ethanol interacting with a lipid (DPPC) membrane. It is clearly visible how the the ethanol molecules penetrate the membrane and hydrogen bond just below the head groups. Some of the molecules are also able to cross the membrane.

In the middle of the simulation the visualization is further simplified and the motions of two ethanol molecules are followed by tagging them in green and red.

Details: the simulation is in explicit (SPC) water (removed from visualization for clarity). Lipids: DPPC. Gromacs simulations engine.

References (more + downloadble material at http://www.softsimu.org):

1. Under the influence of alcohol: The effect of ethanol and methanol on lipid bilayers. M. Patra, E. Salonen, E. Terama, I. Vattulainen, R. Faller, B.W. Lee, J. Holopainen, and M. Karttunen. Biophys. J. 90, 1121-1135 (2006). http://www.biophysj.org/cgi/content/abstract/90/4/1121

2. Structural effects of small molecules on phospholipid bilayers investigated by molecular simulations. B.W. Lee, R. Faller, A.K. Sum, I. Vattulainen, M. Patra, and M. Karttunen. Fluid Phase Equilibria 225, 63-68 (2004).
http://dx.doi.org/10.1016/j.fluid.2004.07.008

3. Influence of Ethanol on Lipid Membranes: From Lateral Pressure Profiles to Dynamics and Partitioning,
E. Terämä, O.H.S. Ollilla, E. Salonen, A. Rowat, C. Trandum, Peter Westh, M. Patra, M. Karttunen, I. Vattulainen. J. Phys. Chem. B 112, 4131-4139 (2008). http://dx.doi.org/10.1021/jp0750811

Category:

Science & Technology

Tags:

• ethanol
• molecular dynamics
• biophysics
• computer simulation
• lipids
• membranes
• alcohol
• softsimu

[nurdhienln]

thank you. where can i get the explanation about this? is there anybody like to suggest me?

[yoshinoya551]

Excellent