Hi all,
We are interested in performing a MD simulations of a protein where on its
kinase active is co-crystallized ADP and Mg2+
Is there any general rule when we would like to simulate a system with a
divalent cation (in this case Mg2+) in its pocket site?
A simplistic approach could be remove the ion before simulations.
When this "simplistic approach" could be considered a bias in the analysis?
Any considerations/reflections about it?
Thank you!
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Received on Tue Feb 19 2019 - 11:00:04 PST
