On 7 Jul 2017 4:32 p.m., "Garima Singh" <garimabioinfo.gmail.com> wrote:
Dear Amber user,
How do I calculate binding free energy of a
metalloprotein complex interacting with Cd ion using Amber14?I have 50 ns
simulation of a metalloprotein bound to cadmium. I wish to perform free
energy calculation to find out the binding free energy. Can i use MM-PBSA
or TI method for calculation of binding free energy of metalloprotein there
is tutorial not available for binding free energy calculation of
metalloprotein complex. kindly provide me your valuable suggestion, I am
new user of amber 14.
*Thank You and Best Wishes*
--
*Regards*
Garima Singh
AcSIR-PhD Fellow
Biotechnology Division
C/o Dr. Ashok Sharma (Chief Scientist and Head Biotechnology Division)
Central Institute Of Medicinal And Aromatic Plant
CSIR-CIMAP
Lucknow
garimabioinfo.gmail.com
*INDIA* Please don't print this e-mail unless you really need to. Be Green !
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Sun Jul 09 2017 - 17:30:02 PDT
