That would not give the contribution of the covalent bond however.
On Tue, Sep 17, 2019, 8:48 AM Ahmed Elrashedy <ahmedelrashedy45.gmail.com>
wrote:
> 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
> > _______________________________________________
> > AMBER mailing list
> > AMBER.ambermd.org
> > http://lists.ambermd.org/mailman/listinfo/amber
> >
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Tue Sep 17 2019 - 09:00:02 PDT
