Manoj Kumar Mahapatra

3 Questions 4 Answers 0 Followers

Questions related from Manoj Kumar Mahapatra

Why the ligand structure changes during molecular dynamics simulation?

I did MD simulation for 10 ns. the ligand was inside the simulation box upto 10ns. only in the 3rd ns the structure was ok. in all other time one of its double bond was missing. many times the OH...

12 December 2015 3,669 7 View

How can i extract the ligand-receptor docked file and save it in pdb in GLIDE (shcrodinger) docking?

I want to take the pdb file of ligand-receptor complex for MD simulation in GROMACS.

08 August 2015 8,599 0 View

How can I convert an enzyme pdb file into a topology file for GROMACS use?

How can I convert an enzyme pdb file into a topology file for GROMACS use? Note that I don't have the facility to run GROMACS. I have to use its webportal. PRODRG converts only ligands into...

06 June 2014 3,779 2 View