Dear Satyajit,
MCPB.py would be just OK in your case.
Best,
Zoran
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On 19. сеп 2020. 06:36, at 06:36, SATYAJIT KHATUA <satyajitkhatua09.gmail.com> wrote:
>Dear Users,
>
>Anyone here have worked with tri-coordination environment on zinc in
>protein?? Recently, I am working on a superantigen protein that
>contains a tri-coordinated environment (two bound His- and one Asp-) on
>zinc. Usually zinc possess a tetra-coordination. In crystallography
>paper, they told that possibly there is a water molecule on fourth
>position although they didnt find any signature on electron density
>map. So can someone give some inputs about the parameterization of this
>zinc coordination through amber force fields?? Any suggestions about
>some tutorials or papers in this regard will also be appreciated.
>
>Thanks in advance,
>Satyajit Khatua
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Received on Sat Sep 19 2020 - 00:00:02 PDT
