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The prediction of metal ion-binding sites have success rates between 90% and 97% depending on the metal, with an overall standard deviation on the position of binding of 0.3-0.6 \u00c5. The following metals were included in the force field: Mg\n                    <jats:sup>2+<\/jats:sup>\n                    , Ca\n                    <jats:sup>2+<\/jats:sup>\n                    , Zn\n                    <jats:sup>2+<\/jats:sup>\n                    , Mn\n                    <jats:sup>2+<\/jats:sup>\n                    , and Cu\n                    <jats:sup>2+<\/jats:sup>\n                    . As a result, the current version of Fold-X can accurately decorate a protein structure with biologically important ions and water molecules. Additionally, the free energy of binding of Ca\n                    <jats:sup>2+<\/jats:sup>\n                    and Zn\n                    <jats:sup>2+<\/jats:sup>\n                    (i.e., the natural logarithm of the dissociation constant) and its dependence on ionic strength correlate reasonably well with the experimental data available in the literature, allowing one to discriminate between high- and low-affinity binding sites. Importantly, the accuracy of the energy prediction presented here is sufficient to efficiently discriminate between Mg\n                    <jats:sup>2+<\/jats:sup>\n                    , Ca\n                    <jats:sup>2+<\/jats:sup>\n                    , and Zn\n                    <jats:sup>2+<\/jats:sup>\n                    binding.\n                  <\/jats:p>","DOI":"10.1073\/pnas.0501980102","type":"journal-article","created":{"date-parts":[[2005,7,9]],"date-time":"2005-07-09T00:01:18Z","timestamp":1120867278000},"page":"10147-10152","update-policy":"https:\/\/doi.org\/10.1073\/pnas.cm10313","source":"Crossref","is-referenced-by-count":312,"title":["Prediction of water and metal binding sites and their affinities by using the Fold-X force field"],"prefix":"10.1073","volume":"102","author":[{"given":"Joost W. 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