[gmx-users] gromacs.org_gmx-users Digest, Vol 158, Issue 49

[ABEL Stephane]

Hello Xujun

>>Could someone give me some suggestion on choosing one typical type of bile salts for the study? Which force field is better?
You will to read first some biological/physiological textbooks. Moreover, bile salts are complex molecules and probably difficult to model. so I would suggest to read also literature and see what types of bile salt were already simulated/studied and thus choose the the force field accordingly. 

HTH

Stéphane from Paris ;)

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        of      bile salts in GROMACS
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Dear users,


I am planing to simulate how small organic molecules (i.e. pyrene and phenanthrene) bind to bile salts in the gut using GROMACS. However, there are diverse groups of bile salts in the intestinal systems. Could someone give me some suggestion on choosing one typical type of bile salts for the study? Which force field is better?


Many thanks for your time and help!


Sincerely yours,


Xujun Liang


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Xujun LIANG, PhD
 School of Environment and Energy
South China University of Technology
Guangzhou, 510006
Guangdong Province
China


 Best wishes to you!!