From: Randy J. Zauhar (r.zauhar_at_usciences.edu)
Date: Sat Feb 10 2018 - 12:15:37 CST
I am running a ligand annihilation in a solvated system, and I would like to make it truly reversible if possible.
Issue is that a couple water molecules sneak into the active site when the ligand disappears. Then when I reverse and start creating the ligand, they are trapped.
A simple thing I will try is to constraint the water molecules close to the active site, hopefully creating a barrier to entrance.
However. this has to be a pretty common problem, is there a recommended approach to address it?
Randy J. Zauhar, PhD
Prof. of Biochemistry
Dept. of Chemistry & Biochemistry
University of the Sciences in Philadelphia
600 S. 43rd Street
Philadelphia, PA 19104
“Yeah the night is gonna fall, and the vultures will surround you /
And when you’re lookin’ in the mirror what you see is gon’ astound you"
— Death Cab for Cutie, “Monday Morning"
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