This is possible. Take a look at what is done for the residue HIP.
Vinícius Wilian D Cruzeiro
PhD Candidate
Department of Chemistry, Physical Chemistry Division
University of Florida, United States
Voice: +1(352)846-1633<tel:+1(352)846-1633>
On Sep 2, 2020, at 7:36 PM, Kolattukudy P. Santo <santotheophys.gmail.com> wrote:
[External Email]
Hello all
I want to define/parameterize a non standard residue with two
carboxylic groups, having different pkas for each group's protonation.
Is it possible to define in AMBER, a titratable residue with multiple
protonation sites having different pkas, such as pka1, pka2 ?
I can see that there are residues with multiple protonation states (like
PRN) defined, but all states have the same pka.
Thank you
--
Best,
KP Santo
--------------------------------------------------------------
Dr. Kolattukudy P. Santo
Post doctoral Associate
Department of Chemical and Biochemical Engineering
Rutgers, The State University of New Jersey
New Brunswick, New jersey
USA
---------------------------------------------------------
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Received on Wed Sep 02 2020 - 21:00:02 PDT
