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the parameter of the heme cofactor in Its ferrous and ferric Forms #35
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Hi, before the Poltype ppl respond, you may be interested in this paper, where ferrous and ferric heme were paramterized: Maybe I'm not up to date, but I think Poltype2 is more organic molecule-focused and cannot handle metals and their complexes automatically. Unfortunately, I don't think that there's any tutorial on how to do that step by step, since the tutorials on the TinkerTools homepage are not around anymore. |
Thanks for your suggest.I will read the reference you mentioned carefully and search the process of parameterization. |
Can poltype2 generate the parameter of the heme cofactor in Its ferrous and ferric Forms?
As shown below(Fe3+ is six-coordinated, and binds to residue CYS):
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