Can i use MM-PBSA to calculate the binding energy of a glycan ligand? ad how?

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Suparna Ghosh

You can utilize cafe1.0 plugins in VMD to calculate the MM/PBSA binding energy calculation.

The link is: https://github.com/HuiLiuCode/CaFE_Plugin

Installation and User manual is inside the package.

I hope it will help.

Kiran Lokhande

Yes. u can calculate free energy using MM/PBSA. Please use Gromacs, VMD, and Prime for free energy calculation.