[gmx-users] Temperature of protein-ligand systems

Justin Lemkul jalemkul at vt.edu
Sun May 18 21:56:07 CEST 2014

On 5/18/14, 2:00 PM, munubas at yahoo.com wrote:
> Mr Jacob,
> That 300 K =  26.850 C which is equal to normal human body temperature at normal  atmosphere.
> But 310 K = 36.850 C which is not the normal body temperature.

That is incorrect.  Core body temperature is 310 K.  Tissue closer to the 
surface of the body may be slightly cooler, but not by much.

> So, 300 K is better choice to simulate your protein-ligand.

I would also say it is not correct to generalize in this case, as we don't know 
what the object of the study is, be it in vitro or in vivo conditions.



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

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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