FAD to include or not during docking/ MD simulation of MAO-B?

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Jobin Thomas

What is FAD here?

Is it the co-crystal?

Could you please elaborate

Dhrubajyoti Maji

Jobin Thomas FAD (Flavin Adenine Dinucleotide) is redox cofactor in monoamine oxidase which plays vital role in catalytic activity.

Maha Fouad Ahmad

Include FAD during docking and MD simulations of MAO-B because:

• It is covalently bound and essential for enzyme function.

• It shapes the active site and affects ligand binding.

• Most PDB structures include it; removing it can lead to unrealistic results.

Maha Fouad Ahmad Thank you for your answer.