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)
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.
when do you expect the updated pKa plugin to be released? I installed version 4 and get the same erroneous pKa values for nucleobases
Installed version 4.1 not 4 as in previous message.
New version will be released in a couple of days.