Prateek Kumar

3 Questions 13 Answers 0 Followers

Questions related from Prateek Kumar

How to obtain parameters for ffnonbonded.itp file while adding a residue (Such as NAG) to forcefield?

I have generated the topology file for the residue and modified the residuetype, atomtypes files but not able to modify ffnonbonded file. Could you please help me out in this. Thanks in advance.

05 March 2021 8,185 2 View

Can I perform Principal component analysis (PCA) in gromacs using Desmond trajectories? If yes then how?

Hi all, I have performed simulation with Desmond and now I want to analyze its trajectory based on its principal components. Desmond can not perform this as I got to know. I have converted the...

03 June 2019 3,706 5 View

How to check the blood brain barrier predicted values for peptide molecules?

Chemical compounds and biological compounds have different BBB values? Is there any way to predict BBB values for peptides.

21 October 2018 5,200 4 View