A method for calculating the pK values of small and large molecules
نویسندگان
چکیده
are taken into account also in the case when the ionizable atoms are far from each other. We also take advantage of this behavior in the case of large molecules that may have ionization sites far from each other. Proteins are typical molecules in this category. One of the most difficult issues is how the effect of tautomerization and resonance can be taken into account in pK prediction. These two isomerization processes may bring about significant difference between predicted and experimentally obtained pK 's. a
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