Ah, I forgot about that... Will try. Turns out we have a COVID-19 anticodon stem loop RNA binding inhibitor with activities (also against Zika), and close analogues did not pan out experimentally - one theory is that they are not charged at physiological pH unlike the parent.
--tom
________________________________________
From: Carlos Simmerling <carlos.simmerling.gmail.com>
Sent: Wednesday, June 16, 2021 3:38 PM
To: AMBER Developers Mailing List
Subject: Re: [AMBER-Developers] pKa prediction
H++?
On Wed, Jun 16, 2021, 5:38 PM Thomas Cheatham <tec3.utah.edu> wrote:
>
> Does anyone have access to QikProp for pKa estimation or another way to
> estimate pKa's? I want to avoid trialing or buying Schrodinger if I can
> help it. Thanks! --tom
>
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Received on Wed Jun 16 2021 - 15:00:03 PDT
