• Huang Lab

    Our research interests include molecular mechanism of proton-coupled mass transfer across cellular membrane and development of protein pKa predictor.

  • pH and pKa

    pH represents solution acidity and plays a key role in many biological processes via protonation or deprotonation of key ionizable residues in a protein where titration equilibria are determined by pKa values which can be measured typically by NMR or estimated by a theoretical model.

  • About DeepKa

    DeepKa, a deep learning-based protein pKa predictor, is built based on pKa's calculated by continuous constant pH molecular dynamics simulations.

Result

pKa's are collected to a CSV file (right) and pKa-derived isoelectric point (pI) is visualized (left bottom). Reference pKa's are used for the gray curve. The input PDB file is available (left top).


Chain Residue ID Residue Name Predicted pKa

Please cite the following reference in publication:

[1] Cai, Z.; Peng, H.; Sun, S.; He, J.; Luo, F.; Huang, Y.* DeepKa Web Server: High-Throughput pKa Prediction. Journal of Chemical Information and modeling (2024) 64:2933-2940

[2] Cai, Z.; Liu, T.; Lin, Q.; He, J.; Lei, X.; Luo, F.; Huang, Y.* Basis for accurate protein pKa prediction with machine learning
Journal of Chemical Information and modeling. (2023) 63:2936-2947

[3] Cai, Z.; Luo, F.; Wang, Y.; Li, E.; Huang, Y.* Protein pKa prediction with machine learning. ACS Omega (2021) 6:34823-34831