Dear All:
There is a Zinc ion in my protein system and it bond to four residues (two HIS, one GLU,one water). A substrate also near it ,but the susbtrate not derectly bond to the Zinc .In order to simulate this ,I used the bonded model (I extract the model Zn(HIS)2(GLU)(H2O) )and got the parameters. After a long MD,the result seems OK.But when I remove the sustrate and also use the same parameters ,the Zinc is not keep the tetrahedron,everything seems bad.I am very puzzled with this,If my parameters are wrong ,why the result seems ok after a long MD?Could somebody help me regarding this ? Thanking in advance!
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Received on Thu Sep 30 2010 - 02:00:05 PDT
