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Where do pKa values in pKaInWater.dwar come from ? [message #269] Wed, 17 May 2017 17:42 Go to next message
DrFunkenstein is currently offline  DrFunkenstein
Messages: 1
Registered: May 2017
Location: Research Triangle Park, N...
Junior Member
Hi,

7913 pKa values are provided in the pKaInWater.dwar file (thank you!!!). I'm wondering where these values came from? Literature? In-house experiments?

Thanks!
DrFunkenstein


Best,

Neal Cariello
neal.cariello@gmail.com
Re: Where do pKa values in pKaInWater.dwar come from ? [message #275 is a reply to message #269] Sun, 28 May 2017 00:30 Go to previous message
thomas is currently offline  thomas
Messages: 146
Registered: June 2014
Senior Member
this is an old dataset that was originally compiled from the literature and hand-curated such that the structures represent the correct protonation state. Unluckily the original paper reference got lost or was never collected.

Thomas
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