[gmx-users] Enquiry about simulating the aggregation behavior of bile salts in GROMACS

[lxj2586]

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!!