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Both Mulliken charges and charges fit to the electrostatic potential surface (EPS) were considered in conjunction with OPLS Lennard\u2013Jones parameters for the organic molecules and the TIP4P model of water. Monte Carlo simulations with statistical perturbation theory yielded relative free energies of hydration. These were converted to absolute quantities through perturbations to reference molecules for which absolute free energies of hydration had been obtained previously in TIP4P water. The average errors in the computed absolute free energies of hydration are 1.1 kcal\/mol for the 6\u201031G* EPS charges and 4.0 kcal\/mol for the Mulliken charges. For the EPS charges, the largest individual errors are under 2 kcal\/mol except for acetamide, in which case the error is 3.7 kcal\/mol. The hydrogen bonding between the organic solutes and water has also been characterized. \u00a9 John Wiley &amp; Sons, Inc.<\/jats:p>","DOI":"10.1002\/jcc.540141013","type":"journal-article","created":{"date-parts":[[2005,1,2]],"date-time":"2005-01-02T00:58:29Z","timestamp":1104627509000},"page":"1240-1249","source":"Crossref","is-referenced-by-count":140,"title":["Accuracy of free energies of hydration for organic molecules from 6\u201031g*\u2010derived partial charges"],"prefix":"10.1002","volume":"14","author":[{"given":"Heather A.","family":"Carlson","sequence":"first","affiliation":[]},{"given":"Toan B.","family":"Nguyen","sequence":"additional","affiliation":[]},{"given":"Modesto","family":"Orozco","sequence":"additional","affiliation":[]},{"given":"William L.","family":"Jorgensen","sequence":"additional","affiliation":[]}],"member":"311","published-online":{"date-parts":[[2004,9,7]]},"reference":[{"key":"e_1_2_1_2_2","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.540070216"},{"key":"e_1_2_1_2_3","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.540040211"},{"key":"e_1_2_1_2_4","doi-asserted-by":"publisher","DOI":"10.1021\/ja00214a001"},{"key":"e_1_2_1_3_2","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.540110404"},{"key":"e_1_2_1_4_2","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.540110803"},{"key":"e_1_2_1_5_2","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.540121010"},{"key":"e_1_2_1_6_2","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.540130609"},{"key":"e_1_2_1_7_2","doi-asserted-by":"publisher","DOI":"10.1016\/0166-1280(92)87167-X"},{"key":"e_1_2_1_8_2","author":"Wiberg K.B.","journal-title":"J. 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