Hello all,
I have a protein with an empty pocket. I want to calculate the free energy
of insertion of a molecule from solution to that pocket. I have a sort of
idea on the pathway it should take.
I think I can do this with umbrella sampling, but I am not sure how to. I
viewed the tutorial about umbrella sampling, but it was only about
conformational change.
Is there anything you recommend that is similar to what I want to do?
Best regards,
Wenyu "Mac" Qian
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Received on Tue Aug 25 2015 - 15:30:03 PDT
