[gmx-users] Tyrosine to phosphotyrosine conversion a must in phosphorylation protein ?

Seketoulie Keretsu sekekeretsu at gmail.com
Wed Sep 4 04:31:23 CEST 2019

Dear expert,

This is not a gromacs problem however I'm wondering if you can give some
insight and direction to go look further.

I have a protein phosphorylation protein kinase with a phosphotyrosine at a
position 20 angstrom away from the binding site. I want to perform an MD to
study the protein ligand interaction and binding energy calculations. I
wonder if the modeling of the tyrosine to phophotyrosine is imperative for
such studies. Is there any review or study done comparing such changes? I
know newer force fields supports phosphorylation residues but wanted to
know if failing to use phosphorylation structure would make the study

Your inputs will be appreciated.

Thank you.



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