Fw: [gmx-users] AMINOACIDS

Justin Lemkul jalemkul at vt.edu
Mon Jul 15 15:16:45 CEST 2013

On 7/15/13 9:11 AM, fatemeh ramezani wrote:
> Dear Justin
> I know the Henderson-Hasselbalch equation, but what should I  consider [A-]/[HA]
> for amino acids?

That's what you're solving for.  You know pH and pKa, and that tells you the 
ratio of deprotonated to protonated species, which tells you which one 
predominates and therefore how you should treat them in the topology.



Justin A. Lemkul, Ph.D.
Postdoctoral Associate

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

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


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