[gmx-users] Re: Help ! Some molecules go away from my bilayer..... (stearic acid data)
sgaray at fbcb.unl.edu.ar
Fri Jul 9 16:44:09 CEST 2004
Stearic acid is a saturated aliphatic carboxylic acid. It has a litle
head (one carboxylic group) and a long tail with 17 hidrocarbons, with a
methyl at the end.
The solubility is very low (0.3 mg/100 mL at 20 deg C).
Melting Point: 69.6 deg C
SURFACE TENSION: 28.9 dynes/cm at 70 deg C
There is a paper which made a MD of a bilayer of stearic acid (P cte -
isotropic) (Biochim. et Biophys. Acta. 1511 (2001) 156-167).
I made other MD simulations starting from a bilayer configuration not
obtained with annealing, and in these cases, the stearic acids didn't go
away from the bilayer.
What shoud I try? Any suggestion ?
Facultad de Bioquímica y Cs. Biológicas
Universidad Nacional del Litoral
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