{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,17]],"date-time":"2026-10-17T04:34:42Z","timestamp":1792211682799,"version":"4.4.0"},"reference-count":64,"publisher":"Wiley","issue":"2","license":[{"start":{"date-parts":[[2023,9,21]],"date-time":"2023-09-21T00:00:00Z","timestamp":1695254400000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/creativecommons.org\/licenses\/by-nc-nd\/4.0\/"}],"content-domain":{"domain":["onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["Journal of Peptide Science"],"published-print":{"date-parts":[[2024,2]]},"abstract":"<jats:p>The standard GAFF2 force field parameterization has been refined for the fluorinated alcohols 2,2,2\u2010trifluoroethanol (TFE), 1,1,1,3,3,3\u2010hexafluoro\u20102\u2010propanol (HFIP), and 1,1,1,3,3,3\u2010hexafluoropropan\u20102\u2010one (HFA), which are commonly used to study proteins and peptides in biomimetic media. The structural and dynamic properties of both proteins and peptides are significantly influenced by the biomimetic environment created by the presence of these cosolvents in aqueous solutions. Quantum mechanical calculations on stable conformers were used to parameterize the atomic charges. Different systems, such as pure liquids, aqueous solutions, and systems formed by melittin protein and cosolvent\/water solutions, have been used to validate the new models. The calculated macroscopic and structural properties are in agreement with experimental findings, supporting the validity of the newly proposed models.<\/jats:p>","DOI":"10.1002\/psc.3543","type":"journal-article","created":{"date-parts":[[2023,9,21]],"date-time":"2023-09-21T23:45:06Z","timestamp":1695339906000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":6,"title":["Upgrading of the general AMBER force field 2 for fluorinated alcohol biosolvents: A validation for water solutions and melittin solvation"],"prefix":"10.1002","volume":"30","author":[{"ORCID":"https:\/\/orcid.org\/0009-0007-2960-3971","authenticated-orcid":false,"given":"Michele","family":"Casoria","sequence":"first","affiliation":[{"name":"Dipartimento di Chimica \u201cUgo Schiff\u201d Universit\u00e0 degli Studi di Firenze  Sesto Fiorentino Italy"},{"name":"Interdepartmental Research Unit of Peptide and Protein Chemistry and Biology Universit\u00e0 degli Studi di Firenze  Sesto Fiorentino Italy"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3151-718X","authenticated-orcid":false,"given":"Marina","family":"Macchiagodena","sequence":"additional","affiliation":[{"name":"Dipartimento di Chimica \u201cUgo Schiff\u201d Universit\u00e0 degli Studi di Firenze  Sesto Fiorentino Italy"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9577-5228","authenticated-orcid":false,"given":"Paolo","family":"Rovero","sequence":"additional","affiliation":[{"name":"Interdepartmental Research Unit of Peptide and Protein Chemistry and Biology Universit\u00e0 degli Studi di Firenze  Sesto Fiorentino Italy"},{"name":"Department of NeuroFarBa Universit\u00e0 degli Studi di Firenze  Sesto Fiorentino Italy"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4329-8225","authenticated-orcid":false,"given":"Claudia","family":"Andreini","sequence":"additional","affiliation":[{"name":"Dipartimento di Chimica \u201cUgo Schiff\u201d Universit\u00e0 degli Studi di Firenze  Sesto Fiorentino Italy"},{"name":"Magnetic Resonance Center (CERM) Universit\u00e0 degli Studi di Firenze  Sesto Fiorentino Italy"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2947-7107","authenticated-orcid":false,"given":"Anna Maria","family":"Papini","sequence":"additional","affiliation":[{"name":"Dipartimento di Chimica \u201cUgo Schiff\u201d Universit\u00e0 degli Studi di Firenze  Sesto Fiorentino Italy"},{"name":"Interdepartmental Research Unit of Peptide and Protein Chemistry and Biology Universit\u00e0 degli Studi di Firenze  Sesto Fiorentino Italy"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-7292-3555","authenticated-orcid":false,"given":"Gianni","family":"Cardini","sequence":"additional","affiliation":[{"name":"Dipartimento di Chimica \u201cUgo Schiff\u201d Universit\u00e0 degli Studi di Firenze  Sesto Fiorentino Italy"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-0240-161X","authenticated-orcid":false,"given":"Marco","family":"Pagliai","sequence":"additional","affiliation":[{"name":"Dipartimento di Chimica \u201cUgo Schiff\u201d Universit\u00e0 degli Studi di Firenze  Sesto Fiorentino Italy"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2023,9,21]]},"reference":[{"key":"e_1_2_6_2_1","doi-asserted-by":"publisher","DOI":"10.1017\/S003358359800345X"},{"key":"e_1_2_6_3_1","doi-asserted-by":"publisher","DOI":"10.1093\/protein\/9.7.559"},{"key":"e_1_2_6_4_1","doi-asserted-by":"publisher","DOI":"10.1021\/bi00779a019"},{"key":"e_1_2_6_5_1","doi-asserted-by":"publisher","DOI":"10.1021\/ja990833t"},{"key":"e_1_2_6_6_1","doi-asserted-by":"publisher","DOI":"10.1021\/ja00878a036"},{"key":"e_1_2_6_7_1","doi-asserted-by":"publisher","DOI":"10.1016\/0022\u20102836(92)90106\u2010t"},{"key":"e_1_2_6_8_1","doi-asserted-by":"publisher","DOI":"10.1002\/(SICI)1097\u20100282(199708)42:2%3C125::AID\u2010BIP1%3E3.0.CO;2\u2010P"},{"key":"e_1_2_6_9_1","doi-asserted-by":"publisher","DOI":"10.1021\/bi0481444"},{"key":"e_1_2_6_10_1","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.182199699"},{"key":"e_1_2_6_11_1","doi-asserted-by":"publisher","DOI":"10.1110\/ps.051426605"},{"key":"e_1_2_6_12_1","doi-asserted-by":"publisher","DOI":"10.1002\/bip.360330802"},{"key":"e_1_2_6_13_1","unstructured":"Van\u00a0GunsterenWF BerendsenHJC.Groningen molecular simulation (GROMOS) library manual biomos b.v.: Groningen."},{"key":"e_1_2_6_14_1","doi-asserted-by":"publisher","DOI":"10.1007\/BF00651809"},{"key":"e_1_2_6_15_1","doi-asserted-by":"publisher","DOI":"10.1002\/(SICI)1097\u20100282(199607)39:1%3C43::AID\u2010BIP5%3E3.0.CO;2\u2010V"},{"key":"e_1_2_6_16_1","unstructured":"Van\u00a0GunsterenWF BilleterSR EisingAA et al.Biomolecular simulation: The GROMOS96 manual and user guide; vdf Hochschulverlag AG an der ETH Z\u00fcrich and Biomos b.v.: Z\u00fcrich Groningen;1996."},{"key":"e_1_2_6_17_1","doi-asserted-by":"publisher","DOI":"10.1021\/jp002115v"},{"key":"e_1_2_6_18_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.1396676"},{"key":"e_1_2_6_19_1","doi-asserted-by":"publisher","DOI":"10.1039\/B705498J"},{"key":"e_1_2_6_20_1","doi-asserted-by":"publisher","DOI":"10.1016\/S0065-3233(03)66002-X"},{"key":"e_1_2_6_21_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.9b00591"},{"key":"e_1_2_6_22_1","doi-asserted-by":"publisher","DOI":"10.1007\/s00894\u2010013\u20101776\u20101"},{"key":"e_1_2_6_23_1","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.20035"},{"key":"e_1_2_6_24_1","doi-asserted-by":"publisher","DOI":"10.1021\/jp505861b"},{"key":"e_1_2_6_25_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.2215612"},{"key":"e_1_2_6_26_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.455534"},{"key":"e_1_2_6_27_1","doi-asserted-by":"publisher","DOI":"10.1021\/jp012476q"},{"key":"e_1_2_6_28_1","doi-asserted-by":"publisher","DOI":"10.3891\/acta.chem.scand.25\u20102451"},{"key":"e_1_2_6_29_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.jfluchem.2016.02.013"},{"key":"e_1_2_6_30_1","doi-asserted-by":"publisher","DOI":"10.1002\/prot.22711"},{"key":"e_1_2_6_31_1","doi-asserted-by":"publisher","DOI":"10.1021\/bi962146%2B"},{"key":"e_1_2_6_32_1","doi-asserted-by":"publisher","DOI":"10.1006\/jmbi.1997.1468"},{"key":"e_1_2_6_33_1","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.21388"},{"key":"e_1_2_6_34_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.7b00145"},{"key":"e_1_2_6_35_1","doi-asserted-by":"publisher","DOI":"10.1021\/j100142a004"},{"key":"e_1_2_6_36_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpcb.9b01611"},{"key":"e_1_2_6_37_1","unstructured":"FrischMJ TrucksGW SchlegelHB et al.Gaussian 09. Gaussian Inc. Wallingford CT 2016."},{"key":"e_1_2_6_38_1","doi-asserted-by":"publisher","DOI":"10.1021\/jp9716997"},{"key":"e_1_2_6_39_1","doi-asserted-by":"publisher","DOI":"10.1002\/1096-987X(200009)21:12<1049::AID-JCC3>3.0.CO;2-F"},{"key":"e_1_2_6_40_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.softx.2015.06.001"},{"key":"e_1_2_6_41_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.445869"},{"key":"e_1_2_6_42_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpclett.9b02724"},{"key":"e_1_2_6_43_1","doi-asserted-by":"publisher","DOI":"10.1080\/00268970110089108"},{"key":"e_1_2_6_44_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.443248"},{"key":"e_1_2_6_45_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.464397"},{"key":"e_1_2_6_46_1","volume-title":"Computer Simulation of Liquids","author":"Allen MP","year":"1987"},{"key":"e_1_2_6_47_1","doi-asserted-by":"publisher","DOI":"10.1002\/(SICI)1096\u2010987X(199709)18:12%3C1463::AID\u2010JCC4%3E3.0.CO;2\u2010H"},{"key":"e_1_2_6_48_1","doi-asserted-by":"publisher","DOI":"10.1016\/0009\u20102614(94)00397\u20101"},{"key":"e_1_2_6_49_1","doi-asserted-by":"publisher","DOI":"10.1016\/0021\u20109991(76)90078\u20104"},{"key":"e_1_2_6_50_1","doi-asserted-by":"publisher","DOI":"10.1063\/5.0005078"},{"key":"e_1_2_6_51_1","doi-asserted-by":"publisher","DOI":"10.1002\/cphc.201500473"},{"key":"e_1_2_6_52_1","doi-asserted-by":"publisher","DOI":"10.1002\/bip.360221211"},{"key":"e_1_2_6_53_1","doi-asserted-by":"publisher","DOI":"10.1007\/b44266"},{"key":"e_1_2_6_54_1","doi-asserted-by":"publisher","DOI":"10.1016\/S0022\u20101139(00)82508\u20107"},{"key":"e_1_2_6_55_1","doi-asserted-by":"publisher","DOI":"10.1021\/ct200731v"},{"key":"e_1_2_6_56_1","doi-asserted-by":"publisher","DOI":"10.1039\/C6CP04666E"},{"key":"e_1_2_6_57_1","doi-asserted-by":"publisher","DOI":"10.1007\/BF00646936"},{"key":"e_1_2_6_58_1","unstructured":"MarenichAV KellyCP ThompsonJD et al.Minnesota Solvation Database (MNSOL) version 2012. doi:10.13020\/3eks\u2010j059;2020."},{"key":"e_1_2_6_59_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.4960175"},{"key":"e_1_2_6_60_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.476482"},{"key":"e_1_2_6_61_1","doi-asserted-by":"publisher","DOI":"10.1006\/bbrc.1995.2889"},{"key":"e_1_2_6_62_1","doi-asserted-by":"publisher","DOI":"10.1149\/1945\u20107111\/abb83c"},{"key":"e_1_2_6_63_1","doi-asserted-by":"publisher","DOI":"10.1002\/mrc.2489"},{"key":"e_1_2_6_64_1","doi-asserted-by":"publisher","DOI":"10.1016\/S0006\u20103495(04)74364\u20107"},{"key":"e_1_2_6_65_1","doi-asserted-by":"publisher","DOI":"10.1002\/bip.20085"}],"container-title":["Journal of Peptide Science"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/pdf\/10.1002\/psc.3543","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2024,1,23]],"date-time":"2024-01-23T07:23:42Z","timestamp":1705994622000},"score":1,"resource":{"primary":{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/10.1002\/psc.3543"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2023,9,21]]},"references-count":64,"journal-issue":{"issue":"2","published-print":{"date-parts":[[2024,2]]}},"alternative-id":["10.1002\/psc.3543"],"URL":"https:\/\/doi.org\/10.1002\/psc.3543","archive":["Portico"],"relation":{},"ISSN":["1075-2617","1099-1387"],"issn-type":[{"value":"1075-2617","type":"print"},{"value":"1099-1387","type":"electronic"}],"subject":[],"published":{"date-parts":[[2023,9,21]]},"assertion":[{"value":"2023-03-22","order":0,"name":"received","label":"Received","group":{"name":"publication_history","label":"Publication History"}},{"value":"2023-08-22","order":1,"name":"accepted","label":"Accepted","group":{"name":"publication_history","label":"Publication History"}},{"value":"2023-09-21","order":2,"name":"published","label":"Published","group":{"name":"publication_history","label":"Publication History"}}],"article-number":"e3543"}}