Can you be more specific about what you mean? Pkas for histidine in
general, or are you doing constant ph md?
On Sat, Sep 3, 2022, 9:53 PM Liao via AMBER <amber.ambermd.org> wrote:
> Dear List,
>
> From what I read and know, for histidine, the HIE tautomer is the more
> common one on proteins, that the N3 nitrogen is the one protonated. But
> surprisingly, the pKa for the N3 is also lower, about 0.5 units less than
> N1, HID. Why is this the case? The lower pKa one should be the one that’s
> deprotonated, not the other way round. This seems quite puzzling to me. Any
> help will be appreciated, thanks.
>
>
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Sat Sep 03 2022 - 20:30:02 PDT
