[gmx-developers] From: Graduate Student protein active site inquiry

Justin Lemkul jalemkul at vt.edu
Sat May 6 00:51:39 CEST 2017

Please ask general usage questions on gmx-users.  The development list is for 
code and related discussion.


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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