Dear Amber developer,
Recently, I read a paper published in JACS with the title of "Interaction Entropy: a new paradigm for highly efficient and reliable computation of protein-ligand binding free energy". The author claimed their method can give more accurate entropy than normal mode analysis.
I have tried to use their method to calculate protein-ligand binding free energy. However, the results are worse than traditional MM-PBSA calculation. I suspect that my code is incorrect.
So, I wonder if Amber can achieve "Interaction Entropy" calculation ?
Best regards.
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Tue Aug 02 2016 - 07:00:03 PDT
