[gmx-users] Topology file for serotonin (5-HT)

Justin Lemkul jalemkul at vt.edu
Mon Jul 27 02:14:08 CEST 2015

On 7/23/15 2:10 AM, Ganesh Shahane wrote:
> Dear Gromacs Users,
> I am looking forward to performing some simulations of a receptor bound to
> serotonin (also known as 5-HT). Does anybody have the .itp file of
> serotonin for the charmm27 or charmm36 force field? Thank you!

It's very straightforward to combine existing parameters to make this simple 
molecule (indole + hydroxyl + alkyl amine).  CHARMM covers all of these 
functional groups easily.



Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 629
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441


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