pKa

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Most molecules contain some specific functional groups likely to loose or gain a proton under specific circumstances. Each ionization equilibrium between the protonated or deprotonated forms of the molecule can be described with a constant value called pKa. The pKa function calculates the pKa values of all proton gaining or loosing atoms on the basis of the partial charge distribution.

There is no upper limit for the number of ionizable atoms in the molecule and so the pKa function can also be used for proteins.

http://www.chemaxon.com/marvin/help/calculations/pKa.html

JCAcidicpKa

Returns the acidic pKa value for the specified strength index.

JCBasicpKa

Returns the basic pKa value for the specified strength index.

JCAcidicpKaLargeModel

Returns the acidic pKa value for the specified strength index using large model (this model is optimized for a large number of ionizable atoms; if the number of the ionizable atoms is smaller or equals to 8).

JCBasicpKaLargeModel

Returns the basic pKa value for the specified strength index using large model (this model is optimized for a large number of ionizable atoms; if the number of the ionizable atoms is smaller or equals to 8). See more in details: http://www.chemaxon.com/conf/Calculating_pKa_values_of_small_and_large_molecules.pdf


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