Kesavan Ekambaram

3 Questions 6 Answers 0 Followers

Questions related from Kesavan Ekambaram

How to find the dihedral angle of particular residue over the period of simulation time?

Dear Friends, I would like to perform the dihedral angle calculation of particular residue over the period of simulation time. Could you please help me out in creating the ndx file using make_ndx...

20 March 2018 2,387 3 View

How to perform the PIEDA calculation for the receptor-ligand residues using FMO ?

Dear All, Im trying to compute the PIEDA for the receptor-ligand residues using the FMO calculation. Could you help me in providing the steps to create the input put file for running the...

11 November 2017 250 2 View

How to calculate the host-guest binding affinity using quantum mechanics

I'm trying to find out the binding affinity between the host-guest complex using Mopac. I have only the complexed and uncomplexed files. It would be helpful if someone could explain me with the...

17 June 2017 2,012 3 View