Just treat the Serine-OH-inhibitor as a non-standard residue.
jing
On Fri, Jan 13, 2017 at 12:23 AM, Ren Jinhong <renjinhong626.gmail.com>
wrote:
> Hey,
>
> This is Jinhong Ren from UIC. Recently, I meet a problem about runing MD
> simulations with Amber14 on covalent complex. The inhibitor covalent bonded
> to Serine-OH. May I ask how to deal with this covalent inhibitor and that
> Serine? I mean, amber will add hydrogen automatically based on the amino
> acids. But actually this Serine hydroxy will bonded with ligand, don’t need
> to add Hydrogen any more to its oxygen.
>
> Thanks a lot for your suggestion!
>
> Thanks,
> Jinhong Ren
> University of Illinois at Chicago
> 900 S Ashland Ave, Chicago, IL, 606012
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> http://lists.ambermd.org/mailman/listinfo/amber
>
--
----------------------
Dr. Jing Huang
*Institute of Chemistry and the Lise Meitner-Minerva Center for
Computational Quantum*
*Chemistry, Hebrew University of Jerusalem, Givat Ram Campus, Jerusalem
91904, Israel*
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Received on Thu Jan 12 2017 - 15:30:02 PST
