[gmx-users] Zinc-coordinated protein simulation

Linda fuwei at adrik.bchs.uh.edu
Tue Aug 16 20:08:50 CEST 2005

Dear gmx user,

    I just searched gmx mailing list about the zinc-coordinated enzyme simulation, it seems that most people encouter the problem that the zinc goes away from coordinated residue (Cys/His) in enzyme. I saw some people tried to solve this problem with two methods: 1. cationic dummy atom method. 2. bonded zinc with His or Cys. I wonder someone has succeeded? If so, would you please share your experience? Thanks.



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