Dear All,
I want to do the MD simulation studies of protein-ligand complex using BIOVIA Discovery Studio. Can anyone suggest me any tutorial (Video) for the same and also for the result analysis. Also, I want to know that can we get the RMSD grapgh against simulation time in BIOVIA.
Thank you in advance
Regards
In Biovia DS, you can go to simulation tab, where you can find setup simulation and then equilibration and thereby production simulations. Before feeding your protein-ligand complex to setup simulation, you need to assign CHARMM36 atom types to all atoms pdb file, and then go with creating simulation cell and probably minimization, equilibration, and production simulation.
Thank you Changdev G. Gadhe for your helpful and kind response.
Regards
- Badges
- Science topic