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pubmed-article:16749919pubmed:abstractTextpKa values are a measure of the protonation of ionizable groups in proteins. Ionizable groups are involved in intra-protein, protein-solvent and protein-ligand interactions as well as solubility, protein folding and catalytic activity. The pKa shift of a group from its intrinsic value is determined by the perturbation of the residue by the environment and can be calculated from three-dimensional structural data.lld:pubmed
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pubmed-article:16749919pubmed:articleTitleBenchmarking pK(a) prediction.lld:pubmed
pubmed-article:16749919pubmed:affiliationEdward Jenner Institute for Vaccine Research, Compton, Berkshire, RG20 7NN, UK. m.davies@mail.cryst.bbk.ac.uklld:pubmed
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