Hi,
I have been asked to compute free energies of a protein kinase-ligand binding using FEP and TI methodology.
I have been reading about the approaches to understand them before I try to implement it.
Is there any tutorial which explains how to setup FEP in Amber?
I found that there is a TI tutorial regarding pKa calculation, don’t know ifd its of much use but I would appreciate nay help from anyone who has done FEP calculations earlier.
Thanks
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Received on Mon Aug 26 2019 - 12:30:02 PDT
