Govinda Rao Dabburu

2 Questions 1 Answers 0 Followers

Questions related from Govinda Rao Dabburu

Installation of g_mmpbsa for gromacs 2020.4 version?

I have done simulation of protein-ligand complex with gromacs version 2020.4. I need to do mmpbsa calculations. For that I try to install with gromacs 5.0 and 5.1 versions but nothing worked. What...

30 December 2021 9,380 2 View

Is it always necessary to have lower RMSD for the protein-ligand complex of hit compound than the reference compound?

I'm getting RMSD of 0.29nm for reference protein-ligand complex, and for top scored protein-ligand complex 0.30nm. Is it always necessary to have the lower RMSD for top scored complexes compared...

22 December 2021 5,795 3 View