Dear all,
Are there any methods to prevent the water molecules entering into
the binding pocket during the MD simulation? Can the hardwall constraint
be used and how? I want to know this because I have a system with a
crystal water resides stably in the binding pocket as it has hydrogen
bonds formed with both the ligand and protein residue, I want to do a MD
simulation with removing this water and preventing any other waters
getting in.
Thanks for your help!
Best wishes! Fengjiao
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Received on Thu Oct 29 2015 - 23:30:03 PDT
