%0 Journal Article
%T Estimating affinities of calcium ions to proteins
%A Stefan Franke
%A Julia Herfurth
%A Daniel Hoffmann
%J Advances and Applications in Bioinformatics and Chemistry
%D 2010
%I Dove Medical Press
%X Stefan Franke, Julia Herfurth, Daniel HoffmannDepartment of Bioinformatics/Centre for Medical Biotechnology, University of Duisburg-Essen, Essen, GermanyAbstract: 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 ¨C Fold-X and AutoDock vina ¨C 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.Keywords: metal ions, binding, free energy, crystal structure, solvent accessible surface
%U http://www.dovepress.com/estimating-affinities-of-calcium-ions-to-proteins-a4085