Hi all,
I am trying to run DFTB3/MM simulation (using Amber18) of CCCC zinc finger and one of the cysteine residues keeps dissociating from the Zn(II). Has anyone encounter a similar problem? Any help will be much appreciated
The qm region includes the Zn(II) and SCH2 fragment of each of the four cysteine residues. The overall charge of the qm region is -2.
Best Regards,
Ana Dreab
Department of Chemistry and Biochemistry
Old Dominion University
Norfolk, VA 23529
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Received on Thu Mar 21 2019 - 09:30:02 PDT
