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Estimating affinities of calcium ions to proteins.


ABSTRACT: Ca(2+)-ions have a range of affinities to different proteins, depending on the various functions of these proteins. This makes the determination of Ca(2+)-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 Ca(2+)-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 the solvent accessible surface of Ca(2+) that had practically the same performance in terms of absolute errors as the more complex docking methods.

SUBMITTER: Franke S 

PROVIDER: S-EPMC3170010 | biostudies-literature | 2010

REPOSITORIES: biostudies-literature

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