Benchmarking pKa prediction
作者： Matthew N Davies , Christopher P Toseland , David S Moss , Darren R Flower
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摘要: Background pKa values are a measure of the protonation ionizable groups in proteins. Ionizable involved intra-protein, protein-solvent and protein-ligand interactions as well solubility, protein folding catalytic activity. The pKa shift group from its intrinsic value is determined by perturbation residue environment can be calculated three-dimensional structural data.
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