Dear all :
There is a zinc ion in my protein system ,the Zinc is bond to three amino acids and one water (His ,HIs ,GLU ,H2O).Now ,the model of zinc was extrated from the crystal structure.The Glu was truncated into butyrate,the HIS is also trncated as R-CH3(I changed the -NH2-CHR-CO to R-CH3).Geometry optimization were carried out using Gaussian. I have got the parameters,such as bond,resp charge....My question is : How should I deal with the residues if I write the lib file ?
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Received on Fri May 21 2010 - 02:30:03 PDT
