Estimating affinities of calcium ions to proteins

timating affinities of calcium ions to proteins Original Research (5855) Total Article Views Authors: Stefan Franke, Julia Herfurth, Daniel Hoffmann Published Date March 2010 Volume 2010:3 Pages 1 - 6 DOI: http://dx.doi.org/10.2147/AABC.S8589 Stefan Franke, Julia Herfurth, Daniel Hoffmann Department of Bioinformatics/Centre for Medical Biotechnology, University of Duisburg-Essen, Essen, Germany Abstract: Ca2+-ions have a range of affinities to different proteins, depending on the various functions of these proteins. This makes the determination of Ca2+-protein affinities an interesting subject for functional studies. We have investigated the performance of two methods – Fold-X and AutoDock vina – in the prediction of Ca2+-protein affinities. Both methods, although based on different energy functions, showed virtually the same correlation with experimental affinities. Guided by insight from experiment, we further derived a simple linear model based on thesolvent accessible surface of Ca2+ that had practically the same performance in terms of absolute errors as the more complex docking methods.