[AMBER] seek for how to calculate the binding free energy of a covalent inhibitor

From: ʯ <shina14.mails.jlu.edu.cn>
Date: Tue, 17 Sep 2019 20:24:50 +0800(CST)


   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

   Yours sincerely!

   Na Shi
AMBER mailing list
Received on Tue Sep 17 2019 - 05:30:03 PDT
Custom Search