Document Type
Article
Publication Date
12-2011
Publication Title
Proteins: Structure, Function, and Bioinformatics
Volume
79
Issue
12
Publisher
Wiley
Abstract
The pKa-cooperative aims to provide a forum for experimental and theoretical researchers interested in protein pKa values and protein electrostatics in general. The first round of the pKa-cooperative, which challenged computational labs to carry out blind predictions against pKas 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 pKa calculations, emphasizing methods that were used by the participants in calculating the blind pKa 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 pKa calculations.
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Comments
This manuscript has been published in the journal Proteins: Structure, Function, and Bioinformatics. Please find the published version here (note that a subscription is necessary to access this version):
http://onlinelibrary.wiley.com/journal/10.1002/%28ISSN%291097-0134
Wiley holds the copyright in this article.