[gmx-users] protonation_states

Justin Lemkul jalemkul at vt.edu
Thu Dec 31 15:06:59 CET 2015

On 12/31/15 1:15 AM, Sana Saeed wrote:
> hi gmx users
> what should be the protonation states of
> of amino acids LYS, ARG, ASP, GLU, GLN and HIS at PH 2

I already provided suggestions for this.  You need to calculate pKa values. 
This is not a GROMACS question, so please look up some basic biochemistry and 
apply Google as needed.



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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