[AMBER] Suggestions on running a qm-mm simulation for studying a group transfer reaction

From: Prayagraj Fandilolu <fprayagraj.gmail.com>
Date: Mon, 22 Apr 2019 18:13:24 +0530

Dear AMBER community,

I am working on a system which catalyses group transfer reaction within the
substrate and ligand.

I have simulated this using classical MD. But now i want to study whether i
can observe the actual group transfer or at least breaking or making of the
bonds using qm-mm simulation...

Suggestions on the topic are welcome..

Thank you in advance
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Received on Mon Apr 22 2019 - 06:00:05 PDT
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