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We examine a series of test cases in which we compare the binding energies and geometries of the complexes predicted by this coupled potential with those predicted by other theoretical methods and experiment to establish the relative accuracy of the DF\/MM coupled potential. We find that the DF\/MM coupled potential performs well in most cases studied and, in general, outperforms the semiempirical\/MM approach. The interaction energies and structures obtained using this method appear to be insensitive to the use of nonlocal (NL) corrections to the DF method. The is fortuitous because the NL treatment is significantly more computationally expensive than the local treatment. However, NL corrections may be required to predict accurately the shape of potential energy surfaces that involve bond breaking and formation. The DF\/MM method has also been applied to the determination of the solvation free energy for a series of ions using free\u2010energy perturbation methods. The results obtained are good and can be improved by a simple scaling of the Lennard\u2010Jones parameters for the ion in question. \u00a9 1995 by John Wiley &amp; Sons, Inc.<\/jats:p>","DOI":"10.1002\/jcc.540160110","type":"journal-article","created":{"date-parts":[[2005,1,2]],"date-time":"2005-01-02T01:06:43Z","timestamp":1104628003000},"page":"113-128","source":"Crossref","is-referenced-by-count":89,"title":["An examination of a density functional\/molecular mechanical coupled potential"],"prefix":"10.1002","volume":"16","author":[{"given":"Robert V.","family":"Stanton","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"David S.","family":"Hartsough","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"suffix":"Jr.","given":"Kenneth M.","family":"Merz","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"311","published-online":{"date-parts":[[2004,9,7]]},"reference":[{"key":"e_1_2_1_2_2","doi-asserted-by":"publisher","DOI":"10.1016\/S0959-440X(05)80158-7"},{"key":"e_1_2_1_3_2","doi-asserted-by":"publisher","DOI":"10.1021\/cr00023a010"},{"key":"e_1_2_1_4_2","doi-asserted-by":"publisher","DOI":"10.1016\/0079-6107(86)90004-0"},{"key":"e_1_2_1_5_2","doi-asserted-by":"publisher","DOI":"10.1093\/protein\/6.2.133"},{"key":"e_1_2_1_6_2","unstructured":"D. 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