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pKa adenine
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carls

Joined: 21 Sep 2004
Posts: 43

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Link to postPosted: Wed May 10, 2006 10:52 pmPost subject: pKa adenine Reply with quote

the pKa values predicted for adenine appear to be significantly different from literature values:

N1 5.82 (marvin), 4.15 (lit)
N9 (acidic) 7.41 (marvin) 9.88 (lit)

any ideas?
Jozsi
ChemAxon personnel
Joined: 25 May 2004
Posts: 540

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Link to postPosted: Thu May 11, 2006 11:41 pmPost subject: Reply with quote

Dear Carls,


Thanks for your message.
With the improved pKa calculator I have got the next results. See attached picture.

Please note that we continiously improve the accuracy of the pKa calculator.


Jozsi



 Filename: adenine.jpg    Filesize: 21.11 KB    Viewed: 19959 Time(s)
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adenine.jpg
carls

Joined: 21 Sep 2004
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Link to postPosted: Thu May 18, 2006 6:06 pmPost subject: updated pKa plugin available? Reply with quote

when do you expect the updated pKa plugin to be released? I installed version 4 and get the same erroneous pKa values for nucleobases
carls

Joined: 21 Sep 2004
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Link to postPosted: Thu May 18, 2006 11:41 pmPost subject: version 4.1 was installed Reply with quote

Installed version 4.1 not 4 as in previous message.
Jozsi
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Link to postPosted: Fri May 19, 2006 1:02 pmPost subject: Reply with quote

Dear Carl,


New version will be released in a couple of days.

Jozsi
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