5 Questions 12 Answers 0 Followers
Questions related from Devashish Das
Dear All, I want to do constant pH MD for an enzyme. For the analysis, I want to know, is there any way to calculate pH of static pdb structure? I have pKa (individual residue) and charge (whole...
26 March 2018 1,633 11 View
Dear all, I am trying to (blind) dock a hydrocarbon to a protein using autodock4.2 (GA runs = 500). because of the flexibility the ligand is not showing any cluster at rmsd= 2.0. I want to know...
12 November 2015 6,254 9 View
Dear All, I want to know, if it is correct to do molecular dynamics of only a single domain or part of the protein (like 5-6 A from the attached substrate)? Is it acceptable in publications?
13 April 2015 5,759 3 View
Can someone please explain how computers identify rings and chains (and complete structure) from a Coordinate file (PDB or Mol2)?
19 April 2014 3,695 4 View
My team is about to start work on a medicinal plant from different countries. But few of them are patented by people, some even by governments. How can I work with them?
21 February 2013 3,035 11 View
