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

[Seketoulie Keretsu]

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
useless.

Your inputs will be appreciated.

Thank you.

Sincerely,

Seke