Pka: Difference between revisions

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http://evans.harvard.edu/pdf/evans_pKa_table.pdf[http://evans.harvard.edu/pdf/evans_pKa_table.pdf]
http://evans.harvard.edu/pdf/evans_pKa_table.pdf[http://evans.harvard.edu/pdf/evans_pKa_table.pdf]
http://drugmet.rilspace.org/wiki/All_pKa_values[http://drugmet.rilspace.org/wiki/All_pKa_values]


'''Computational''' pKa programs
'''Computational''' pKa programs
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ChemAxon's[http://www.chemaxon.com/] Marvin/Calculator plugins has a pKa calculation option that looks quite elaborate. You can can try it online. Can't say how good it it is yet. Academics can apply for a free academic license. Lab copy is in /raid3/software/jchem/current/bin/mview. You have to cd to that directory then run it.
ChemAxon's[http://www.chemaxon.com/] Marvin/Calculator plugins has a pKa calculation option that looks quite elaborate. You can can try it online. Can't say how good it it is yet. Academics can apply for a free academic license. Lab copy is in /raid3/software/jchem/current/bin/mview. You have to cd to that directory then run it.
Note: With Marvin's pKa tool, It is sometimes helpful to change the "min basic pKa" to a higher value like -2 instead of the default -10 so you can see all the protonation states.


It is now included in the new dockenv, therefore you can just type mview in your terminal.  
It is now included in the new dockenv, therefore you can just type mview in your terminal.  


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[[Category:Software]]

Latest revision as of 10:48, 5 June 2014

Experimental pKa values

Please add any useful lists of experimentally determined pKa values you know of to the list:

http://www.chem.wisc.edu/areas/reich/pkatable/index.htm[1]

http://pubs.acs.org/doi/suppl/10.1021/ci100019p[2]

http://evans.harvard.edu/pdf/evans_pKa_table.pdf[3]

http://drugmet.rilspace.org/wiki/All_pKa_values[4]

Computational pKa programs

http://ibmlc2.chem.uga.edu/sparc/index.cfm[5] - can do multiple things, so you have to select the "pKa" button first, then draw molecule/insert smiles, and finally press "calculate". Has also a database of known values ("Search DB").

ChemAxon's[6] Marvin/Calculator plugins has a pKa calculation option that looks quite elaborate. You can can try it online. Can't say how good it it is yet. Academics can apply for a free academic license. Lab copy is in /raid3/software/jchem/current/bin/mview. You have to cd to that directory then run it.

Note: With Marvin's pKa tool, It is sometimes helpful to change the "min basic pKa" to a higher value like -2 instead of the default -10 so you can see all the protonation states.

It is now included in the new dockenv, therefore you can just type mview in your terminal.

Add your favorites.