Pka - Revision history

Rgc at 10:48, 5 June 2014

2014-06-05T10:48:59Z

← Older revision		Revision as of 10:48, 5 June 2014
Line 8:		Line 8:

	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]~~

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

Rgc at 10:48, 5 June 2014

2014-06-05T10:48:45Z

← Older revision		Revision as of 10:48, 5 June 2014
Line 8:		Line 8:

	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]

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

Frodo at 00:59, 11 March 2014

2014-03-11T00:59:35Z

← Older revision		Revision as of 00:59, 11 March 2014
Line 23:		Line 23:
	Add your favorites.		Add your favorites.

	~~[[Category:Physical Property Calculations]]~~
	~~[[Category:External resources]]~~
	[[Category:Software]]		[[Category:Software]]

Frodo at 04:06, 14 February 2014

2014-02-14T04:06:51Z

← Older revision		Revision as of 04:06, 14 February 2014
Line 22:		Line 22:

	Add your favorites.		Add your favorites.

			[[Category:Physical Property Calculations]]
			[[Category:External resources]]
			[[Category:Software]]

Rgc at 17:16, 27 June 2013

2013-06-27T17:16:10Z

← Older revision		Revision as of 17:16, 27 June 2013
Line 8:		Line 8:

	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

Therese: 8 revisions

2012-10-08T20:31:14Z

8 revisions

← Older revision	Revision as of 20:31, 8 October 2012
(No difference)

Rgc at 22:03, 1 December 2011

2011-12-01T22:03:17Z

← Older revision		Revision as of 22:03, 1 December 2011
Line 14:		Line 14:

	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.

	Add your favorites.		Add your favorites.

Mkorcz at 17:35, 15 September 2011

2011-09-15T17:35:05Z

← Older revision		Revision as of 17:35, 15 September 2011
Line 15:		Line 15:
	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.

	It is ~~also~~ 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.

	Add your favorites.		Add your favorites.

Mkorcz at 17:34, 15 September 2011

2011-09-15T17:34:46Z

← Older revision		Revision as of 17:34, 15 September 2011
Line 13:		Line 13:
	http://ibmlc2.chem.uga.edu/sparc/index.cfm[http://ibmlc2.chem.uga.edu/sparc/index.cfm] - 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").		http://ibmlc2.chem.uga.edu/sparc/index.cfm[http://ibmlc2.chem.uga.edu/sparc/index.cfm] - 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[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/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.

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

	Add your favorites.		Add your favorites.

Rgc at 21:50, 16 June 2011

2011-06-16T21:50:07Z

New page

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

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

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

'''Computational''' pKa programs

http://ibmlc2.chem.uga.edu/sparc/index.cfm[http://ibmlc2.chem.uga.edu/sparc/index.cfm] - 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[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/bin/mview. You have to cd to that directory then run it.

Add your favorites.