Raj Kumar

2 Questions 3 Answers 0 Followers

Questions related from Raj Kumar

How can I parametrize a charged polymer for simulation in gromacs?

The ligand is a charged polymer containing approx 700 atoms. I want to generate parameters (itp file) for my polymer in order to perform MD simulations using Gromacs. The ligand is too big for...

10 October 2018 4,402 0 View

Calculation of ligand Binding free energies of metalloproteins ?

I aim to calculate free energy of substrate binding to my target protein, that contain Mg2+ ions at the active site cavity. Furthermore, I wish to analyse changes in binding energy ladscapes upon...

05 May 2017 8,553 5 View