Naila Zaman

2 Questions 3 Answers 0 Followers

Questions related from Naila Zaman

How to calculate imaginary frequencies and displacement vectors from Umbrella Sampling?

Hello! I have performed umbrella sampling to study the covalent bond formation between a ligand and a Cysteine residue. Where Histidine is a proton-donating residue to complete a reaction. I have...

08 February 2023 4,792 1 View

I am performing MD simulation after docking. The ligand stays intact till 80ns simulaiton but is found far away from protein after 80ns. Suggestions?

I have used different ligands for my protein during Molecular docking (using GOLD) but the ligand detaches itself at the end of simulation i-e after 80 ns . The protein is however stable. for MD...

20 August 2018 5,598 6 View