[gmx-users] Charmm topologies for DHF/NADPH
jalemkul at vt.edu
Wed Mar 1 12:11:57 CET 2017
On 3/1/17 3:14 AM, Nicolas Cheron wrote:
> Dear all,
> I am searching for topology files in Gromacs format for the NADPH cofactor
> and the dihydrofolate (DHF) ligand that would be compatible with the
> Charmm27 force field.
> Does anyone here have them and woud kindly accept to send them to me? If
> you have them in another format than Gromacs, I am also interested.
NADPH is in our CHARMM36 port
(http://mackerell.umaryland.edu/charmm_ff.shtml#gromacs) as residue NDPH, and
DHF should be straightforward to either piece together from existing additive
building blocks or just run through CGenFF.
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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