Progress in the prediction of pK a values in proteins

Emil Alexov, Ernest L. Mehler, Nathan Baker, António M. Baptista, Yong Huang, Francesca Milletti, Jens Erik Nielsen, Damien Farrell, Tommy Carstensen, Mats H M Olsson, Jana K. Shen, Jim Warwicker, Sarah Williams, J. Michael Word

    Research output: Contribution to journalArticlepeer-review


    The pK a-cooperative aims to provide a forum for experimental and theoretical researchers interested in protein pK a values and protein electrostatics in general. The first round of the pK a-cooperative, which challenged computational labs to carry out blind predictions against pK as experimentally determined in the laboratory of Bertrand Garcia-Moreno, was completed and results discussed at the Telluride meeting (July 6-10, 2009). This article serves as an introduction to the reports submitted by the blind prediction participants that will be published in a special issue of PROTEINS: Structure, Function and Bioinformatics. Here, we briefly outline existing approaches for pK a calculations, emphasizing methods that were used by the participants in calculating the blind pK a values in the first round of the cooperative. We then point out some of the difficulties encountered by the participating groups in making their blind predictions, and finally try to provide some insights for future developments aimed at improving the accuracy of pK a calculations. © 2011 Wiley-Liss, Inc.
    Original languageEnglish
    Pages (from-to)3260-3275
    Number of pages15
    JournalProteins: Structure, Function and Bioinformatics
    Issue number12
    Publication statusPublished - Dec 2011


    • PH dependent properties of proteins
    • PKa
    • Predicting pKa values in proteins
    • Protein electrostatics


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