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Calculated energies of minor groove binding and intercalation were compared in order to define a preferred binding mode for the ligand. We found that both binding modes are possible, explaining the low efficiency for monoadduct formation from intercalated ligands. A comparison between the interaction energy for intercalation between different base pairs suggests that the observed sequence selectivity is due to favorable intercalation in <mml:math xmlns:mml=\"http:\/\/www.w3.org\/1998\/Math\/MathML\" id=\"E1\"><mml:mn>5<\/mml:mn><mml:mo>\u2032<\/mml:mo><\/mml:math>-TpA in <mml:math xmlns:mml=\"http:\/\/www.w3.org\/1998\/Math\/MathML\" id=\"E2\"><mml:msub><mml:mrow><mml:mo>(<\/mml:mo><mml:mrow><mml:mtext>AT<\/mml:mtext><\/mml:mrow><mml:mo>)<\/mml:mo><\/mml:mrow><mml:mtext>n<\/mml:mtext><\/mml:msub><\/mml:math> sequences.<\/jats:p>","DOI":"10.1155\/2007\/60623","type":"journal-article","created":{"date-parts":[[2007,11,8]],"date-time":"2007-11-08T16:26:19Z","timestamp":1194539179000},"page":"1-5","source":"Crossref","is-referenced-by-count":6,"title":["Theoretical Study of Sequence Selectivity and Preferred Binding Mode of Psoralen with DNA"],"prefix":"10.1155","volume":"2007","author":[{"given":"Patricia","family":"Saenz-M\u00e9ndez","sequence":"first","affiliation":[]},{"given":"Rita C.","family":"Guedes","sequence":"additional","affiliation":[]},{"given":"Daniel J. 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