{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,12,18]],"date-time":"2025-12-18T19:30:36Z","timestamp":1766086236949},"reference-count":72,"publisher":"Wiley","issue":"12","license":[{"start":{"date-parts":[[2004,9,7]],"date-time":"2004-09-07T00:00:00Z","timestamp":1094515200000},"content-version":"vor","delay-in-days":3933,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J Comput Chem"],"published-print":{"date-parts":[[1993,12]]},"abstract":"<jats:title>Abstract<\/jats:title><jats:p>A comparison between Miertus\u2013Scrocco\u2013Tomasi (MST) SCRF and free energy perturbation (FEP) estimates of the free energy of hydration of eight small neutral molecules is presented. In both cases, the 6\u201031G* molecular electrostatic potential is used to describe the electrostatic properties of the molecules. The results demonstrate the ability of both methodologies to provide useful theoretical estimates of the total free energy of hydration; the average errors are only 1.5 kcal\/mol (FEP) and 0.8 kcal\/mol (MST\/SCRF). The largest errors in the FEP and MST\/SCRF results are less than 1.5 kcal\/mol for all molecules except acetic acid, where the FEP method overestimates the free energy of hydration by 3.3 kcal\/mol. \u00a9 John Wiley &amp; Sons, Inc.<\/jats:p>","DOI":"10.1002\/jcc.540141212","type":"journal-article","created":{"date-parts":[[2005,1,2]],"date-time":"2005-01-02T00:59:49Z","timestamp":1104627589000},"page":"1498-1503","source":"Crossref","is-referenced-by-count":61,"title":["Comparison of 6\u201031G*\u2010based MST\/SCRF and FEP evaluations of the free energies of hydration for small neutral molecules"],"prefix":"10.1002","volume":"14","author":[{"given":"Modesto","family":"Orozco","sequence":"first","affiliation":[]},{"given":"William L.","family":"Jorgensen","sequence":"additional","affiliation":[]},{"given":"F.J.","family":"Luque","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":"10.1021\/ja00311a112"},{"key":"e_1_2_1_2_3","first-page":"7793","volume":"236","author":"Bash P.A.","year":"1987","journal-title":"Science"},{"issue":"191","key":"e_1_2_1_2_4","first-page":"91","volume":"4","author":"Jorgensen W.L.","journal-title":"Chemtracts\u2010Organic Chem."},{"key":"e_1_2_1_2_5","doi-asserted-by":"publisher","DOI":"10.1021\/ar00161a004"},{"key":"e_1_2_1_2_6","doi-asserted-by":"publisher","DOI":"10.1146\/annurev.bb.18.060189.002243"},{"key":"e_1_2_1_2_7","doi-asserted-by":"publisher","DOI":"10.1126\/science.3576184"},{"key":"e_1_2_1_2_8","doi-asserted-by":"publisher","DOI":"10.1021\/ja00191a003"},{"key":"e_1_2_1_3_2","doi-asserted-by":"publisher","DOI":"10.1021\/ja01299a050"},{"key":"e_1_2_1_3_3","doi-asserted-by":"publisher","DOI":"10.1080\/00268977500101461"},{"key":"e_1_2_1_3_4","doi-asserted-by":"crossref","first-page":"236","DOI":"10.1016\/0301-0104(76)87050-4","volume":"18","author":"Rivail J.L.","year":"1976","journal-title":"Chem. Phys."},{"key":"e_1_2_1_3_5","doi-asserted-by":"publisher","DOI":"10.1016\/0898-5529(89)90036-5"},{"key":"e_1_2_1_3_6","doi-asserted-by":"publisher","DOI":"10.1021\/ja00172a038"},{"key":"e_1_2_1_3_7","doi-asserted-by":"publisher","DOI":"10.1126\/science.256.5054.213"},{"key":"e_1_2_1_3_8","doi-asserted-by":"publisher","DOI":"10.1016\/0301-0104(81)85090-2"},{"key":"e_1_2_1_3_9","doi-asserted-by":"publisher","DOI":"10.1016\/0301-0104(82)85072-6"},{"key":"e_1_2_1_3_10","doi-asserted-by":"publisher","DOI":"10.1016\/0009-2614(83)80273-5"},{"key":"e_1_2_1_4_2","first-page":"93","volume":"10","author":"Angyan J.G.","year":"1992","journal-title":"J. Math. Phys."},{"key":"e_1_2_1_4_3","doi-asserted-by":"publisher","DOI":"10.1007\/BF01169173"},{"key":"e_1_2_1_4_4","doi-asserted-by":"crossref","first-page":"401","DOI":"10.1016\/0166-1280(91)89026-W","volume":"234","author":"Tomasi J.","year":"1992","journal-title":"J. Mol. Struct. (THEOCHEM)"},{"key":"e_1_2_1_4_5","doi-asserted-by":"publisher","DOI":"10.1007\/BF01169174"},{"key":"e_1_2_1_5_2","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.540080605"},{"key":"e_1_2_1_6_2","doi-asserted-by":"publisher","DOI":"10.1016\/0301-0104(92)87090-V"},{"key":"e_1_2_1_6_3","doi-asserted-by":"publisher","DOI":"10.1063\/1.463919"},{"key":"e_1_2_1_6_4","doi-asserted-by":"publisher","DOI":"10.1016\/0009-2614(92)85924-Y"},{"key":"e_1_2_1_6_5","doi-asserted-by":"publisher","DOI":"10.1021\/j100119a022"},{"key":"e_1_2_1_7_2","doi-asserted-by":"publisher","DOI":"10.1016\/0301-0104(89)85013-X"},{"key":"e_1_2_1_7_3","doi-asserted-by":"publisher","DOI":"10.1016\/0166-1280(88)80455-X"},{"key":"e_1_2_1_8_2","doi-asserted-by":"publisher","DOI":"10.1126\/science.1411573"},{"key":"e_1_2_1_8_3","doi-asserted-by":"publisher","DOI":"10.1063\/1.464126"},{"key":"e_1_2_1_9_2","doi-asserted-by":"publisher","DOI":"10.1063\/1.460608"},{"key":"e_1_2_1_9_3","doi-asserted-by":"publisher","DOI":"10.1111\/j.1432-1033.1992.tb16716.x"},{"key":"e_1_2_1_9_4","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.540120218"},{"key":"e_1_2_1_10_2","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.540070216"},{"key":"e_1_2_1_10_3","doi-asserted-by":"publisher","DOI":"10.1080\/00268978800100371"},{"key":"e_1_2_1_10_4","doi-asserted-by":"publisher","DOI":"10.1063\/1.445869"},{"key":"e_1_2_1_10_5","doi-asserted-by":"publisher","DOI":"10.1021\/ja00041a033"},{"key":"e_1_2_1_11_2","doi-asserted-by":"publisher","DOI":"10.1007\/BF00533485"},{"key":"e_1_2_1_12_2","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.540050204"},{"key":"e_1_2_1_13_2","doi-asserted-by":"publisher","DOI":"10.1021\/j100494a019"},{"key":"e_1_2_1_14_2","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.540121010"},{"key":"e_1_2_1_14_3","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.540130806"},{"key":"e_1_2_1_14_4","doi-asserted-by":"crossref","first-page":"5203","DOI":"10.1021\/ja00014a010","volume":"113","author":"Luque F.J.","year":"1992","journal-title":"J. Am. Chem. Soc."},{"key":"e_1_2_1_14_5","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.540110403"},{"key":"e_1_2_1_14_6","doi-asserted-by":"publisher","DOI":"10.1016\/0166-1280(92)80049-R"},{"key":"e_1_2_1_15_2","unstructured":"H.A.Carlson T.B.Nguyen M.Orozco andW.L.Jorgensen J. Comp. Chem. in press (1993)."},{"key":"e_1_2_1_16_2","volume-title":"Molecular Spectra and Molecular Structure III. Electronic Spectra and Electronic Structure of Polyatomic Molecules","author":"Herzberg G.","year":"1966"},{"issue":"1","key":"e_1_2_1_16_3","volume":"14","author":"Case M.W.","year":"1985","journal-title":"J. Phys. Chem. Ref. Data"},{"key":"e_1_2_1_16_4","doi-asserted-by":"publisher","DOI":"10.1016\/0022-2860(74)85039-8"},{"key":"e_1_2_1_16_5","doi-asserted-by":"publisher","DOI":"10.1063\/1.1668221"},{"key":"e_1_2_1_16_6","doi-asserted-by":"publisher","DOI":"10.1063\/1.1743727"},{"key":"e_1_2_1_16_7","first-page":"7","volume":"67","author":"Derissen J.L.","year":"1971","journal-title":"J. Mol. Struct."},{"key":"e_1_2_1_16_8","doi-asserted-by":"publisher","DOI":"10.1063\/1.1743607"},{"key":"e_1_2_1_16_9","doi-asserted-by":"publisher","DOI":"10.1016\/0022-2852(65)90144-X"},{"key":"e_1_2_1_17_2","first-page":"75","volume":"1","author":"Connolly M.","year":"1981","journal-title":"QCPE. Bull."},{"key":"e_1_2_1_18_2","doi-asserted-by":"publisher","DOI":"10.1007\/BF00117406"},{"key":"e_1_2_1_19_2","doi-asserted-by":"publisher","DOI":"10.1021\/ja00036a009"},{"key":"e_1_2_1_20_2","first-page":"17","volume":"58","author":"Dupuis M.","year":"1977","journal-title":"QCPE. Bull."},{"key":"e_1_2_1_21_2","unstructured":"F.J. Luque M. Orozco 1993 University of Barcelona Barcelona Spain"},{"key":"e_1_2_1_22_2","doi-asserted-by":"publisher","DOI":"10.1063\/1.445869"},{"key":"e_1_2_1_23_2","doi-asserted-by":"publisher","DOI":"10.1016\/0021-9991(77)90098-5"},{"key":"e_1_2_1_24_2","unstructured":"D.A. Pearlman D.A. Case J.C. Caldwell G.L. Seibel U.C. Singh P. Weiner P.A. Kollman 1991 University of California San Francisco CA"},{"key":"e_1_2_1_25_2","doi-asserted-by":"publisher","DOI":"10.1021\/cr60304a002"},{"key":"e_1_2_1_26_2","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.540120703"},{"key":"e_1_2_1_27_2","unstructured":"M. Peterson R. Poirier R. Camini R. Bonaccorsi J. Tomasi F.J. Luque M. Orozco 1987 University of Barcelona Barcelona Spain"},{"key":"e_1_2_1_28_2","doi-asserted-by":"publisher","DOI":"10.1007\/BF00646936"},{"key":"e_1_2_1_28_3","doi-asserted-by":"publisher","DOI":"10.1063\/1.447824"},{"key":"e_1_2_1_28_4","doi-asserted-by":"publisher","DOI":"10.1021\/ja00280a002"},{"key":"e_1_2_1_29_2","doi-asserted-by":"publisher","DOI":"10.1021\/ja00004a079"},{"key":"e_1_2_1_30_2","doi-asserted-by":"publisher","DOI":"10.1021\/ja00225a057"},{"key":"e_1_2_1_30_3","doi-asserted-by":"publisher","DOI":"10.1021\/ja00031a073"},{"key":"e_1_2_1_31_2","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.540110404"},{"key":"e_1_2_1_31_3","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.540130609"}],"container-title":["Journal of Computational Chemistry"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/api.wiley.com\/onlinelibrary\/tdm\/v1\/articles\/10.1002%2Fjcc.540141212","content-type":"unspecified","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/pdf\/10.1002\/jcc.540141212","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,10,25]],"date-time":"2023-10-25T11:03:44Z","timestamp":1698231824000},"score":1,"resource":{"primary":{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/10.1002\/jcc.540141212"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[1993,12]]},"references-count":72,"journal-issue":{"issue":"12","published-print":{"date-parts":[[1993,12]]}},"alternative-id":["10.1002\/jcc.540141212"],"URL":"https:\/\/doi.org\/10.1002\/jcc.540141212","archive":["Portico"],"relation":{},"ISSN":["0192-8651","1096-987X"],"issn-type":[{"value":"0192-8651","type":"print"},{"value":"1096-987X","type":"electronic"}],"subject":[],"published":{"date-parts":[[1993,12]]}}}