[gmx-users] Using GROMACS to simulate As-Protein interaction

Mark Abraham mark.j.abraham at gmail.com
Wed Feb 8 11:11:24 CET 2017


First, you need to find a force field that can model As, and then show it
has some usefulness for relative binding affinity. But it seems wildly
unlikely that any will exist that are useful. Classical force field models
are very unlikely to be able to do a good job of this.


On Wed, Feb 8, 2017 at 4:53 AM Mohamad Koohi-Moghadam <m.koohi.m at gmail.com>

> Dear Friends,
> I have a protein with a receptor that experimentally showed has an
> interaction with Zn. I want to find if As also bind to this receptor or not
> and want to compare the stability of Zn-protein and As-protein. What is
> your suggestion to solve this problem.
> Thank you,
> Mohamad
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