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 ;)
----------------------------------------------------------------------
Message: 1
Date: Thu, 8 Jun 2017 14:26:26 +0800
From: "=?ISO-8859-1?B?bHhqMjU4Ng==?=" <lxj2...@qq.com>
To: "=?ISO-8859-1?B?Z3JvbWFjcy5vcmdfZ214LXVzZXJz?="
<gromacs.org_gmx-users@maillist.sys.kth.se>
Subject: [gmx-users] Enquiry about simulating the aggregation behavior
of bile salts in GROMACS
Message-ID: <tencent_5ba8381f1c88e3be77c15...@qq.com>
Content-Type: text/plain; charset="ISO-8859-1"
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
------------------
Xujun LIANG, PhD
School of Environment and Energy
South China University of Technology
Guangzhou, 510006
Guangdong Province
China
Best wishes to you!!
--
Gromacs Users mailing list
* Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting!
* Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
* For (un)subscribe requests visit
https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a
mail to gmx-users-requ...@gromacs.org.
