Re: [AMBER-Developers] pKa prediction

From: Jason Swails <jason.swails.gmail.com>
Date: Wed, 16 Jun 2021 17:47:08 -0400

Propka was pretty reasonable last I checked (admittedly long ago).

Thanks,
Jason

--
Jason M. Swails 
> On Jun 16, 2021, at 5:42 PM, Thomas Cheatham <tec3.utah.edu> wrote:
> 
> 
> 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 - 15:00:04 PDT