Dear Colleagues,
I am using QM/MM MD with umbrella sampling to simulate an enzymatic reaction. A Glu residue is important in this reaction, but it is not in the US reaction coordinate. Sidechain of this Glu is very flexible and usually rotates away from the catalytic center. Could I add a distance restraint on this Glu? Will this affect the PMF?
Thanks,
Qing
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Received on Thu Oct 01 2020 - 18:30:02 PDT
