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

Felix Y Yang fyy001 at ucsd.edu
Sat May 6 00:56:21 CEST 2017

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

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