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Parameters for Unsaturated Phospholipids

Miles Ehrlich mehrlich at computer.org
Tue Jun 18 17:57:55 EST 1996

Chris Sheldahl wrote:
> Does anyone know of any parameter files for phospholipids with unsaturated
> hydrocarbon chains?
> I'm interested in modeling POPC bilayers but the only phospholipids listed
> in the CHARMM22 topology have only saturated hydrocarbon chains. From
> this, I'm *assuming* that parameters for the unsaturated fatty acid
> carbons aren't in the CHARMM22 lipid parameter set.

The following article briefly describes the modeling of bacteriorhodopsin 
embedded in a POPC bilayer:

J.A. Board Jr., L.V. Kale, K. Schulten, R.D. Skeel, and T. Schlick, "Modeling 
Biomolecules: Larger Scales, Longer Durations," IEEE Computational Science & 
Engineering, Vol. 1, No. 4, Winter 1994, pp. 19-30.

The above article references the following paper which probably gives more 

H. Heller, M. Schaefer, and K. Schulten, "Molecular Dyamics Simulation of a 
Bilayer of 200 Lipids in the Gel and in the Liquid-Crystal Phases," J. 
Physical Chemistry, Vol. 97, No. 31, 1993, pp. 8343-8360.

Heller's Web page now seems to be 
http://attila.imo.physik.uni-muenchen.de/~heller/ or you could contact 
Schulten's theoretical biophysics group at Illinois, http://www.ks.uiuc.edu/ 
on the Web. Maybe some of these people could help you with the parameters. 
However I don't think they used Charmm for this. Good luck.

Miles Ehrlich                                                  1111
mehrlich at computer.org, ph 714-821-8380, fax 714-821-4010     000000000
 Asst. Editor, IEEE Computational Science & Engineering    000  111  000
  10662 Los Vaqueros Circle, Los Alamitos, CA 90720 USA    000  111  000
   http://www.computer.org/pubs/cs&e/cs&e.htm                000000000

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