乐胖代购免代理版

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They are promising materials for improved drug formulation in which the stability, solubility, or biocompatibility of the active pharmaceutical ingredient (API) is improved by including a coformer. In this work, a range of density functional theory (DFT) and density functional tight binding (DFTB) models are systematically compared for their ability to predict the lattice enthalpy of a broad range of existing pharmaceutically relevant cocrystals. These range from cocrystals containing model compounds 4,4\u2032\u2010bipyridine and oxalic acid to those with the well benchmarked APIs of aspirin and paracetamol, all tested with a large set of alternative coformers. For simple cocrystals, there is a general consensus in lattice enthalpy calculated by the different DFT models. For the cocrystals with API coformers the cocrystals, enthalpy predictions depend strongly on the DFT model. The significantly lighter DFTB models predict unrealistic values of lattice enthalpy even for simple cocrystals.<\/jats:p>","DOI":"10.1002\/jcc.27454","type":"journal-article","created":{"date-parts":[[2024,7,3]],"date-time":"2024-07-03T11:47:17Z","timestamp":1720007237000},"page":"2465-2475","update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":2,"title":["Computational predictions of cocrystal formation: A benchmark study of 28 assemblies comparing five methods from high\u2010throughput to advanced models"],"prefix":"10.1002","volume":"45","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-4591-1396","authenticated-orcid":false,"given":"Robert","family":"Fox","sequence":"first","affiliation":[{"name":"School of Chemical Sciences Dublin City University Dublin Ireland"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-6820-0899","authenticated-orcid":false,"given":"Joaquin","family":"Klug","sequence":"additional","affiliation":[{"name":"Department of Life Sciences, Faculty of Sciences Atlantic Technological University, ATU Sligo Sligo Ireland"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2340-5441","authenticated-orcid":false,"given":"Damien","family":"Thompson","sequence":"additional","affiliation":[{"name":"Department of Physics, Bernal Institute University of Limerick Limerick Ireland"}]},{"given":"Anthony","family":"Reilly","sequence":"additional","affiliation":[{"name":"School of Chemical Sciences Dublin City University Dublin Ireland"}]}],"member":"311","published-online":{"date-parts":[[2024,7,3]]},"reference":[{"key":"e_1_2_7_2_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.cgd.7b01375"},{"key":"e_1_2_7_3_1","doi-asserted-by":"publisher","DOI":"10.1039\/c4ce00316k"},{"key":"e_1_2_7_4_1","doi-asserted-by":"publisher","DOI":"10.1021\/cg3002948"},{"key":"e_1_2_7_5_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.cgd.6b00200"},{"key":"e_1_2_7_6_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.tips.2012.12.003"},{"key":"e_1_2_7_7_1","doi-asserted-by":"publisher","DOI":"10.1021\/cg901002y"},{"key":"e_1_2_7_8_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.addr.2017.03.002"},{"key":"e_1_2_7_9_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.drudis.2018.11.023"},{"key":"e_1_2_7_10_1","doi-asserted-by":"publisher","DOI":"10.1039\/D1CE01117K"},{"key":"e_1_2_7_11_1","doi-asserted-by":"publisher","DOI":"10.1021\/acssuschemeng.7b02621"},{"key":"e_1_2_7_12_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.apsb.2015.07.003"},{"key":"e_1_2_7_13_1","volume":"12","author":"D. 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