Dear Shi
it is the same as ligand -prtein interaction , all of what you need to musk
the covalent ligand number when you run ant-MMGPSA and it will run with
you
Thank you and Best regards.
Ahmed ELRASHEDY
Research Assistant
Molecular Bio-computation and Drug Design Laboratory
Discipline of Pharmaceutical Sciences
School of Health Science
University of KwaZulu-Natal
Westville Campus
Private Bag X54001
Durban 4000
South Africa
On Tue, Sep 17, 2019 at 2:22 PM 石娜 <shina14.mails.jlu.edu.cn> wrote:
>
> Hi拢潞
>
> I know how to compute the binding freeenergy of the ligand and protein
> whenthe ligand does not bond to the protein. But, how to calculate the
> binding freeenergy of a covalent inhibitor in amber. Could you please
> help
> me to solve themout? Thank you very much. I am looking forward for your
> answers.
>
> Yours sincerely!
>
> Na Shi
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Received on Tue Sep 17 2019 - 06:00:03 PDT
