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.

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.

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