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The results are based on <jats:italic>ab initio<\/jats:italic> calculations up to the 6\u201031G* level of the interactions of the ions with acetamide and <jats:italic>N<\/jats:italic>\u2010methylacetamide. Basis set superposition errors are corrected with the counterpoise method. A systematic overestimate of the bond polarities is taken into account by an empirical scaling procedure that uses the ratio of the experimental to <jats:italic>ab initio<\/jats:italic> dipole moment. The calculated binding energies obtained with this procedure show consistent convergence with different basis sets and are in good agreement with experimental data on cation\u2013water and cation\u2013dimethylformamide systems. Investigations of the calculated <jats:italic>ab initio<\/jats:italic> potential energy surface indicate that the cation\u2013peptide interaction is dominated by electrostatics and includes a nonnegligible contribution from polarization of the peptide group by the ion. The induced polarization results in a steeper\u2010than\u2010Coulombic interaction and cannot be described by fixed ion\u2013peptide partial charges electrostatics. Atomic polarizabilities located on the atoms of the ligand molecule are introduced to account for the induced polarization in the empirical energy function. A \u223c1\/<jats:italic>r<\/jats:italic><jats:sup>4<\/jats:sup> attractive interaction appears in the potential function. The resulting radial and angular dependence of the potential energy surface is well reproduced. \u00a9 1995 by John Wiley &amp; Sons, Inc.<\/jats:p>","DOI":"10.1002\/jcc.540160605","type":"journal-article","created":{"date-parts":[[2005,1,2]],"date-time":"2005-01-02T01:09:55Z","timestamp":1104628195000},"page":"690-704","source":"Crossref","is-referenced-by-count":53,"title":["Potential energy function for cation\u2013peptide interactions: An <i>ab initio<\/i> study"],"prefix":"10.1002","volume":"16","author":[{"given":"Beno\u00eet","family":"Roux","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Martin","family":"Karplus","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\/S0006-3495(84)84016-3"},{"key":"e_1_2_1_3_2","doi-asserted-by":"publisher","DOI":"10.1021\/ja00305a030"},{"key":"e_1_2_1_4_2","doi-asserted-by":"publisher","DOI":"10.1080\/07391102.1986.10508463"},{"key":"e_1_2_1_5_2","doi-asserted-by":"publisher","DOI":"10.1017\/S0033583500004170"},{"key":"e_1_2_1_6_2","doi-asserted-by":"publisher","DOI":"10.1021\/j100311a006"},{"key":"e_1_2_1_7_2","doi-asserted-by":"publisher","DOI":"10.1007\/978-94-009-3075-9_16"},{"key":"e_1_2_1_8_2","doi-asserted-by":"publisher","DOI":"10.1016\/S0006-3495(93)81344-4"},{"key":"e_1_2_1_9_2","doi-asserted-by":"publisher","DOI":"10.1016\/S0006-3495(91)82311-6"},{"key":"e_1_2_1_10_2","doi-asserted-by":"publisher","DOI":"10.1021\/j100165a049"},{"key":"e_1_2_1_11_2","doi-asserted-by":"publisher","DOI":"10.1021\/ja00061a025"},{"key":"e_1_2_1_12_2","doi-asserted-by":"publisher","DOI":"10.1146\/annurev.bb.23.060194.003503"},{"key":"e_1_2_1_13_2","doi-asserted-by":"publisher","DOI":"10.1146\/annurev.ph.46.030184.002531"},{"key":"e_1_2_1_14_2","doi-asserted-by":"publisher","DOI":"10.1016\/0014-5793(85)80702-X"},{"key":"e_1_2_1_15_2","volume-title":"Water: A Comprehensive Treatise","author":"Friedman H. 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