Devesh Singh Baral

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Questions related from Devesh Singh Baral

Facing issues while performing PCA after MD simulation — am I doing it correctly?

Hi everyone, After completing my MD simulation, I performed PCA using the following steps: I first centered the protein-ligand complex using: gmx trjconv -s MD.tpr -f MD.xtc -o MD_center.xtc...

09 July 2025 7,700 0 View

Can I use two sources to obtain phytochemicals (GC-MS and Literature) for my screening studies ?

I am working on computer aided drug designing and discovery, I am finding good amount of phytochemicals from literature. But I want to do GC-MS in case if any minor phytochemicals are missing in...

04 April 2025 4,288 3 View