Deprotonation of pyrrolic N-H

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1

Hello Everyone,

I have a system where deprotonation of pyrrolic N-H can occur. How can I model and study such deprotonation?

I am suspecting pyrrolic N-H bond dissociation should occur in the solvent but did not observe it. I have studied the dynamics of the system in the solvent using GAFF (generated for both).

Can someone help how to model such a system where deprotonation might occur?

Thank you in advance.

Sincerely
Ranajit

2

Bond breaking and forming is a quantum phenomenon. You cannot model it with classical MD.

3

Dear @jalemkul
I was also thinking about AIMD, but due to the size, it may not be possible to run such MD.
Thank you very much for your comment.