Said Hassan Khan

4 Questions 16 Answers 0 Followers

Questions related from Said Hassan Khan

How to calculate binding energy of protein-ligand complex using g_mmpbsa after simulation of 50ns(using gromacs)?

Respected researchers: First i performed 10 ns simulation using gromacs and after that i calculated binding energy of complex using g_mmpbsa successfully and at this time my GPU was not ON. Then i...

07 July 2019 3,636 6 View

How to perform 50 ns simulation on Gromacs?

Respected sir, I am doing md simulation on gromacs and i have to perform 50 ns simulation so what kind of changes i have to perform in my .mdp file. kindly find the attachment of .mdp file and...

06 June 2019 2,515 8 View

How do we analyze hydrogen bonding and other interaction of protein-ligand complex after md simulation?

Respected researchers: I have just done md simulation through gromacs, also total binding energy calculation of protein ligand complex through g-mmpbsa tool....

04 April 2019 2,963 7 View

How to extract snapshots from MD trajectory for binding free energy calculation?

I have successfully done my MD simulation and now i am calculating binding energy but i don't know how to calculate this? Plz guide me. I shall be very thankful to you.

01 January 1970 7,351 14 View