[AMBER] Pmemd to run TI on protein mutations

From: zz sheng <shengzizhang.gmail.com>
Date: Mon, 22 Mar 2021 14:00:27 -0400

Hi All,

I would like to estimate protein mutations on protein-protein interaction affinity using thermodynamics integration algorithm in pmemd. Does anyone tested the accuracy of the approach and how to setup MD simulations in Amber?

Thanks,


Best,

Zizhang



_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon Mar 22 2021 - 11:30:02 PDT