Computational prediction of the pKas of small peptides through Conceptual DFT descriptors
Chemical Physics Letters(2017)
摘要
•The experimental pKa of simple amines have been plotted against Conceptual DFT descriptors.•The parameterized equation from the LRA used for the prediction of the pKa of small peptides.•The accuracy of the results is relatively good, with a MAD of 0.36 units of pKa.
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关键词
Computational chemistry,Peptides,Conceptual DFT
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