Aditi Singh

2 Questions 1 Answers 0 Followers

Questions related from Aditi Singh

The lignad does not bound to protein throughout the entire trajectory. What may be the possible reasons?

I am performing 300 ns MD simulation of protein-ligand complex. The ligand remains bound to protein for 200 ns but after 200 ns it goes out. What may be the possible issues? I have tried adjusting...

09 May 2025 9,136 2 View

Error with pdb2gmx when peptide is capped with NH2 at C terminal?

Hi , I have peptide that has NH2 at its N terminal. I am unable to perform energy minimization using CHARMM 36 force field as it is giving me error nh2 not found in residue topology. How should I...

28 February 2024 1,348 0 View