pKa Proteins

  • Database of the pKa of Amino Acids in Proteins
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  • Preparation of the protein 3D structures using Amber and CHARMM force fields (To download the structures you need to contact us via link.)

Predictions using Bootstrapping Swarm Artificial Neural Network (BASNN) Method: A Machine Learning Approach (An automated approach):


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Figure: Predictions of pKa for different amino acids in proteins: (A) Size of the training dataset was ~70 %; (B) Size of the training dataset was ~80 %; (C) Size of the training dataset was ~85 %.


The source code of the software can be downloaded following this link: BSANN

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