[gmx-users] Parameterization of FAD (FLAVIN-ADENINE DINUCLEOTIDE)

[Justin Lemkul]

On 4/18/17 4:53 AM, Juan José Galano Frutos wrote:
> Hi everyone:
>
> Do anyone know where can I find the parameterization files for the FAD
> molecule? I've been looking for it online but I've not been able to get it.
> I have an ad-hoc method for paremeterize small ligands but I think FAD is
> quite common so it should be already well parameterized elsewhere...
> Thank you in advance for any help.
>

There are AMBER parameters at http://research.bmh.manchester.ac.uk/bryce/amber

GROMOS has FMN parameters that could be used to build FAD.

-Justin

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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
http://mackerell.umaryland.edu/~jalemkul

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