You will find many examples of conformation selections...
regards, Francois
> Hi, all users of amber
>
> Recently, i have to deal with a case of a protein with a enzyme cofactor,
> the original complex crystal structure is a complex without substrate.
>
> So i exrtact a substrate from its family and then merge it into my model.
>
> The minimize and MD calculation have been carried out to search the best
> conformation to do QMMM analysis and PBSA analysis
>
> my question is that how to choose the desired conformation?
>
>> From the references, i have obtain the residues which are to be involved in
> the catalysis reaction. And the residues which are adjacent to the enzyme.
>
> Thank you for your kind help,
