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Molecular modeling of the intrastrand adducts have been handicapped, so far, by the lack of force\u2010field data describing the Pt\u2013guanine and Pt\u2013adenine binding. We used <jats:italic>ab initio<\/jats:italic> calculations with relativistic pseudopotentials to evaluate three important parameters for the platinum\u2013adenine model complex [Pt(NH<jats:sub>3<\/jats:sub>)<jats:sub>3<\/jats:sub>(Ade)]<jats:sup>2+<\/jats:sup>: (1) the force constant for the Pt\uf8ffN7 bond bending out of the adenine plane; (2) the energy profile for the torsion about Pt\uf8ffN7; (3) a set of fractional atomic charges that reproduce the <jats:italic>ab initio<\/jats:italic> potential for a number of space points placed around the adduct. A population analysis and comparative study on the tetrammine complex [Pt(NH<jats:sub>3<\/jats:sub>)<jats:sub>4<\/jats:sub>]<jats:sup>2+<\/jats:sup> have shown that for platinum adenine is a better \u03c3\u2010donor than NH<jats:sub>3<\/jats:sub>, but its capacity as a \u03c0\u2010acceptor is weak. \u00a9 1993 John Wiley &amp; Sons, Inc.<\/jats:p>","DOI":"10.1002\/jcc.540140109","type":"journal-article","created":{"date-parts":[[2005,1,2]],"date-time":"2005-01-02T00:57:18Z","timestamp":1104627438000},"page":"45-53","source":"Crossref","is-referenced-by-count":25,"title":["Force field for platinum binding to adenine"],"prefix":"10.1002","volume":"14","author":[{"given":"Jir\u0306\u00ed","family":"Kozelka","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Roger","family":"Savinelli","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Gaston","family":"Berthier","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Jean\u2010Pierre","family":"Flament","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Richard","family":"Lavery","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":"10.1021\/cr00081a013"},{"key":"e_1_2_1_3_2","doi-asserted-by":"publisher","DOI":"10.1021\/ja00299a055"},{"key":"e_1_2_1_3_3","doi-asserted-by":"publisher","DOI":"10.1021\/ic00228a002"},{"key":"e_1_2_1_3_4","doi-asserted-by":"publisher","DOI":"10.1002\/bip.360260804"},{"key":"e_1_2_1_4_2","doi-asserted-by":"publisher","DOI":"10.1080\/07391102.1985.10507630"},{"key":"e_1_2_1_5_2","doi-asserted-by":"publisher","DOI":"10.1111\/j.1432-1033.1990.tb19435.x"},{"key":"e_1_2_1_6_2","doi-asserted-by":"publisher","DOI":"10.1016\/0371-1951(58)80003-X"},{"key":"e_1_2_1_7_2","doi-asserted-by":"publisher","DOI":"10.1021\/ja00499a015"},{"key":"e_1_2_1_8_2","doi-asserted-by":"publisher","DOI":"10.1016\/S0020-1693(00)80706-9"},{"key":"e_1_2_1_9_2","doi-asserted-by":"publisher","DOI":"10.1080\/00268977700103141"},{"key":"e_1_2_1_10_2","volume-title":"Technical Report on the Workshop on Pseudo\u2010Potentials","author":"Durand P.","year":"1980"},{"key":"e_1_2_1_11_2","unstructured":"J.C.BarthelatandJ.P.Daudey private communication."},{"key":"e_1_2_1_12_2","doi-asserted-by":"publisher","DOI":"10.1063\/1.432807"},{"key":"e_1_2_1_13_2","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.540020311"},{"key":"e_1_2_1_13_3","doi-asserted-by":"publisher","DOI":"10.1021\/ja00315a051"},{"key":"e_1_2_1_14_2","doi-asserted-by":"publisher","DOI":"10.1002\/9780470166383.ch1"},{"key":"e_1_2_1_15_2","doi-asserted-by":"publisher","DOI":"10.1016\/0301-4622(90)80007-T"},{"key":"e_1_2_1_16_2","doi-asserted-by":"publisher","DOI":"10.1016\/0301-4622(90)80005-R"},{"key":"e_1_2_1_17_2","doi-asserted-by":"publisher","DOI":"10.1016\/0301-4622(90)80006-S"},{"key":"e_1_2_1_18_2","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.540020312"}],"container-title":["Journal of Computational Chemistry"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/api.wiley.com\/onlinelibrary\/tdm\/v1\/articles\/10.1002%2Fjcc.540140109","content-type":"unspecified","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/pdf\/10.1002\/jcc.540140109","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,10,25]],"date-time":"2023-10-25T11:09:41Z","timestamp":1698232181000},"score":1,"resource":{"primary":{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/10.1002\/jcc.540140109"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[1993,1]]},"references-count":20,"journal-issue":{"issue":"1","published-print":{"date-parts":[[1993,1]]}},"alternative-id":["10.1002\/jcc.540140109"],"URL":"https:\/\/doi.org\/10.1002\/jcc.540140109","archive":["Portico"],"relation":{},"ISSN":["0192-8651","1096-987X"],"issn-type":[{"value":"0192-8651","type":"print"},{"value":"1096-987X","type":"electronic"}],"subject":[],"published":{"date-parts":[[1993,1]]}}}