7 Questions 16 Answers 0 Followers
Questions related from Ishrat Jahan
Dear all, I have done the MD simulation of protein in water. Now I want to do the clurster entropy distribution of protein. Can anyone tell me how to do this using gromacs or any other...
07 July 2019 1,183 2 View
Dear all, I have done the long 200ns MD simulation of protein in water. I have received a comment from the reviewer that for the convergence of the results I have to perform multiple simulations...
04 April 2019 3,035 9 View
Dear all, I am trying to calculate the preferential interaction coefficient of osmolytes with protein from COM of protein. I had tried to calculate it using gmx select command of gromacs but when...
01 January 2019 9,819 2 View
I am trying to calculate the binding constant of drug after docking through Auotdock4. Can anyone tell me what value of Temperature should be taken during the calculation? It has also been know...
12 December 2018 3,778 7 View
Dear all, Can anyone tell me how to calculate the population density between protein end to end distance and radius of gyration of protein? I want to plot the graph between Ree and Rg as I...
09 September 2018 2,087 2 View
Hi, I have done the MD simulation of protein in water . Now I want to calculate the number of water molecule at particular distance from the surface of protein to see the protein hydration. Can...
05 May 2018 3,809 7 View
Dear all, I am doing MD simulation of protein and metal atom. I have to apply position restraints on metal atom. I have applied it as follows- ( kindly correct me if i am wrong) first made an...
01 January 1970 7,008 5 View
