[gmx-developers] From: Graduate Student protein active site inquiry
jalemkul at vt.edu
Sat May 6 00:51:39 CEST 2017
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On 5/5/17 6:50 PM, Felix Y Yang wrote:
> Good afternoon,
> I am a graduate student working at UCSD, and currently working on a few
> simple proteins like beta-amylase, insulin, and triosephosphate isomerase
> in gromacs. I'm fairly new to protein simulations in general, and I would
> like to know if there is a way to identify and isolate the active sites on
> these proteins in an index file to heat individually from the rest of the
> protein as part of a simulation I plan to do. Any feedback would be
> greatly appreciated, thank you.
> Felix Yang
> Graduate Master's Student
> Department of Chemistry & Biochemistry
> University of California, San Diego
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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