{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,2,26]],"date-time":"2026-02-26T15:26:50Z","timestamp":1772119610151,"version":"3.50.1"},"reference-count":26,"publisher":"Springer Science and Business Media LLC","issue":"1","license":[{"start":{"date-parts":[[2020,10,10]],"date-time":"2020-10-10T00:00:00Z","timestamp":1602288000000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.springer.com\/tdm"},{"start":{"date-parts":[[2020,10,10]],"date-time":"2020-10-10T00:00:00Z","timestamp":1602288000000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/www.springer.com\/tdm"}],"funder":[{"DOI":"10.13039\/100000057","name":"National Institute of General Medical Sciences","doi-asserted-by":"publisher","award":["GM61300"],"award-info":[{"award-number":["GM61300"]}],"id":[{"id":"10.13039\/100000057","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["link.springer.com"],"crossmark-restriction":false},"short-container-title":["J Comput Aided Mol Des"],"published-print":{"date-parts":[[2021,1]]},"DOI":"10.1007\/s10822-020-00350-w","type":"journal-article","created":{"date-parts":[[2020,10,9]],"date-time":"2020-10-09T22:03:06Z","timestamp":1602280986000},"page":"95-104","update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":11,"title":["Experimental characterization of the association of \u03b2-cyclodextrin and eight novel cyclodextrin derivatives with two guest compounds"],"prefix":"10.1007","volume":"35","author":[{"given":"K.","family":"Kellett","sequence":"first","affiliation":[]},{"given":"D. R.","family":"Slochower","sequence":"additional","affiliation":[]},{"given":"M.","family":"Schauperl","sequence":"additional","affiliation":[]},{"given":"B. M.","family":"Duggan","sequence":"additional","affiliation":[]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3375-1738","authenticated-orcid":false,"given":"M. K.","family":"Gilson","sequence":"additional","affiliation":[]}],"member":"297","published-online":{"date-parts":[[2020,10,10]]},"reference":[{"issue":"2","key":"350_CR1","doi-asserted-by":"publisher","first-page":"212","DOI":"10.1002\/jcc.21116","volume":"30","author":"C Oostenbrink","year":"2009","unstructured":"Oostenbrink C (2009) Efficient free energy calculations on small molecule host-guest systems: a combined linear interaction energy\/one-step perturbation approach. J Comput Chem 30(2):212\u2013221","journal-title":"J Comput Chem"},{"issue":"9","key":"350_CR2","doi-asserted-by":"publisher","first-page":"4069","DOI":"10.1021\/ct5004109","volume":"10","author":"AT Fenley","year":"2014","unstructured":"Fenley AT, Henriksen NM, Muddana HS, Gilson MK (2014) Bridging calorimetry and simulation through precise calculations of cucurbituril-guest binding enthalpies. J Chem Theory Comput 10(9):4069\u20134078","journal-title":"J Chem Theory Comput"},{"issue":"4","key":"350_CR3","doi-asserted-by":"publisher","first-page":"305","DOI":"10.1007\/s10822-014-9735-1","volume":"28","author":"HS Muddana","year":"2014","unstructured":"Muddana HS, Fenley AT, Mobley DL, Gilson MK (2014) The SAMPL4 host-guest blind prediction challenge: an overview. J Comput Aided Mol Des 28(4):305\u2013317","journal-title":"J Comput Aided Mol Des"},{"issue":"44","key":"350_CR4","doi-asserted-by":"publisher","first-page":"30261","DOI":"10.1039\/C6CP02509A","volume":"18","author":"DR Bell","year":"2016","unstructured":"Bell DR et al (2016) Calculating binding free energies of host-guest systems using AMOEBA polarizable force field. Phys Chem Chem Phys 18(44):30261\u201330269","journal-title":"Phys Chem Chem Phys"},{"issue":"1","key":"350_CR5","doi-asserted-by":"publisher","first-page":"531","DOI":"10.1146\/annurev-biophys-070816-033654","volume":"46","author":"DL Mobley","year":"2017","unstructured":"Mobley DL, Gilson MK (2017) Predicting binding free energies: frontiers and benchmarks. Annu Rev Biophys 46(1):531\u2013558","journal-title":"Annu Rev Biophys"},{"key":"350_CR6","doi-asserted-by":"publisher","first-page":"1047","DOI":"10.1016\/S0006-3495(97)78756-3","volume":"72","author":"MK Gilson","year":"1997","unstructured":"Gilson MK, Given JA, Bush BL, McCammon JA (1997) The statistical-thermodynamic basis for computation of binding affinities: a criticalreview. Biophys J 72:1047\u20131069","journal-title":"Biophys J"},{"key":"350_CR7","doi-asserted-by":"publisher","first-page":"4872","DOI":"10.1002\/anie.200200565","volume":"42","author":"KN Houk","year":"2003","unstructured":"Houk KN, Leach AG, Kim SP, Zhang X (2003) Thermodynamic organic complexes binding affinities of host\u2013guest, protein\u2013ligand, and protein\u2013transition-state complexes angewandte. Angew Chem Int Ed 42:4872\u20134897","journal-title":"Angew Chem Int Ed"},{"issue":"3","key":"350_CR8","doi-asserted-by":"publisher","first-page":"156","DOI":"10.1080\/10610270902980630","volume":"22","author":"E Alvira","year":"2010","unstructured":"Alvira E (2010) Capacity of small molecules to form b-cyclodextrin inclusion complexes. Supramol Chem 22(3):156\u2013162","journal-title":"Supramol Chem"},{"issue":"1","key":"350_CR9","doi-asserted-by":"publisher","first-page":"87","DOI":"10.1021\/jp962715n","volume":"101","author":"MV Rekharsky","year":"1997","unstructured":"Rekharsky MV, Mayhew MP, Goldberg RN, Ross PD, Yamashoji Y, Inoue Y (1997) Thermodynamic and nuclear magnetic resonance study of the reactions of alpha-and beta-cyclodextrin with acids, aliphatic amines, and cyclic alcohols. J Phys Chem B 101(1):87\u2013100","journal-title":"J Phys Chem B"},{"issue":"1","key":"350_CR10","doi-asserted-by":"publisher","first-page":"87","DOI":"10.1021\/jp962715n","volume":"101","author":"MV Rekharsky","year":"1997","unstructured":"Rekharsky MV, Mayhew MP, Goldberg RN, Ross PD, Yamashoji Y, Inoue Y (1997) Thermodynamic and nuclear magnetic resonance study of the reactions of \u03b1- and \u03b2-cyclodextrin with acids, aliphatic amines, and cyclic alcohols. J Phys Chem B 101(1):87\u2013100","journal-title":"J Phys Chem B"},{"issue":"18","key":"350_CR11","doi-asserted-by":"publisher","first-page":"4418","DOI":"10.1021\/ja9921118","volume":"122","author":"M Rekharsky","year":"2000","unstructured":"Rekharsky M, Inoue Y (2000) Chiral recognition thermodynamics of beta-cyclodextrin: the thermodynamic origin of enantioselectivity and the enthalpy-entropy compensation effect. J Am Chem Soc 122(18):4418\u20134435","journal-title":"J Am Chem Soc"},{"issue":"5","key":"350_CR12","doi-asserted-by":"publisher","first-page":"1875","DOI":"10.1021\/cr970015o","volume":"98","author":"MV Rekharsky","year":"1998","unstructured":"Rekharsky MV, Inoue Y (1998) Complexation thermodynamics of cyclodextrins. Chem Rev 98(5):1875\u20131917","journal-title":"Chem Rev"},{"key":"350_CR13","doi-asserted-by":"publisher","first-page":"597","DOI":"10.1007\/s10953-018-0769-1","volume":"47","author":"K Kellett","year":"2018","unstructured":"Kellett K, Kantonen SA, Duggan BM, Gilson MK (2018) Toward expanded diversity of host-guest interactions via synthesis and characterization of cyclodextrin derivatives. J Solut Chem 47:597\u20131608","journal-title":"J Solut Chem"},{"issue":"41","key":"350_CR14","doi-asserted-by":"publisher","first-page":"12361","DOI":"10.1021\/ja027031+","volume":"124","author":"MV Rekharsky","year":"2002","unstructured":"Rekharsky MV, Inoue Y (2002) Solvent and guest isotope effects on complexation thermodynamics of alpha-, beta-, and 6-amino-6-deoxy-beta-cyclodextrins. J Am Chem Soc 124(41):12361\u201312371","journal-title":"J Am Chem Soc"},{"key":"350_CR15","doi-asserted-by":"publisher","first-page":"4844","DOI":"10.1002\/anie.200460675","volume":"44","author":"J Lagona","year":"2005","unstructured":"Lagona J, Mukhopadhyay P, Chakrabarti S, Isaacs L (2005) The Cucurbit[n]uril Family. Angew Chem Int Ed 44:4844\u20134870","journal-title":"Angew Chem Int Ed"},{"issue":"16","key":"350_CR16","doi-asserted-by":"publisher","first-page":"4048","DOI":"10.1021\/acs.orglett.6b01903","volume":"18","author":"MB Hillyer","year":"2016","unstructured":"Hillyer MB, Gibb CLD, Sokkalingam P, Jordan JH, Ioup SE, Gibb BC (2016) Synthesis of water-soluble deep-cavity cavitands. Org Lett 18(16):4048\u20134051","journal-title":"Org Lett"},{"key":"350_CR17","doi-asserted-by":"publisher","first-page":"30","DOI":"10.1039\/B915145C","volume":"40","author":"M Hardouin-Lerouge","year":"2011","unstructured":"Hardouin-Lerouge M, Hudhomme P, Salle M (2011) Molecular clips and tweezers hosting neutral guests. Chem Soc Rev 40:30\u201343","journal-title":"Chem Soc Rev"},{"issue":"12","key":"350_CR18","doi-asserted-by":"publisher","first-page":"919","DOI":"10.1021\/ar0200448","volume":"36","author":"FG Klarner","year":"2003","unstructured":"Klarner FG, Kahlert B (2003) Molecular tweezers and clips as synthetic receptors. Molecular recognition and dynamics in receptor\u2013substrate complexes. Acc Chem Res 36(12):919\u2013932","journal-title":"Acc Chem Res"},{"issue":"4","key":"350_CR19","doi-asserted-by":"publisher","first-page":"251","DOI":"10.1080\/10610278.2018.1562191","volume":"31","author":"K Kellett","year":"2018","unstructured":"Kellett K, Duggan BM, Gilson M (2018) Facile synthesis of a diverse library of mono-3-substituted \u03b2 -cyclodextrin analogues. Supramol Chem 31(4):251\u2013259","journal-title":"Supramol Chem"},{"issue":"2","key":"350_CR20","doi-asserted-by":"publisher","first-page":"485","DOI":"10.1016\/j.bbagen.2016.09.002","volume":"1861","author":"SA Kantonen","year":"2017","unstructured":"Kantonen SA, Henriksen NM, Gilson MK (2017) Evaluation and minimization of uncertainty in ITC binding measurements: heat error, concentration error, saturation, and stoichiometry. Biochim Biophys Acta - Gen Subj 1861(2):485\u2013498","journal-title":"Biochim Biophys Acta - Gen Subj"},{"issue":"1","key":"350_CR21","doi-asserted-by":"publisher","first-page":"131","DOI":"10.1016\/0003-2697(89)90213-3","volume":"179","author":"T Wiseman","year":"1989","unstructured":"Wiseman T, Williston S, Brandts JF, Lin LN (1989) Rapid measurement of binding constants and heats of binding using a new titration calorimeter. Anal Biochem 179(1):131\u2013137","journal-title":"Anal Biochem"},{"issue":"84","key":"350_CR22","doi-asserted-by":"publisher","first-page":"11580","DOI":"10.1039\/C7CC07413A","volume":"53","author":"AC Rodrigo","year":"2017","unstructured":"Rodrigo AC, Laurini E, Vieira MP, Pricl S, Smith DK (2017) Effect of buffer at nanoscale molecular recognition interfaces: electrostatic binding of biological polyanions. Chem Commun 53(84):11580\u201311583","journal-title":"Chem Commun"},{"issue":"19","key":"350_CR23","doi-asserted-by":"crossref","first-page":"9719","DOI":"10.1021\/jp0505781","volume":"109","author":"J Carrazana","year":"2005","unstructured":"Carrazana J, Jover A, Meijide F, Soto VH, Tato JV (2005) Complexation of adamantyl compounds by beta-cyclodextrin and monoaminoderivatives. J Phys Chem B 109(19):9719\u20139726","journal-title":"J Phys Chem B"},{"key":"350_CR24","doi-asserted-by":"publisher","first-page":"47","DOI":"10.1016\/S1093-3263(02)00123-7","volume":"21","author":"A Pedretti","year":"2002","unstructured":"Pedretti A, Villa L, Vistoli G (2002) VEGA: a versatile program to convert, handle and visualize molecular structure on windows-based PCs. J Mol Graph 21:47\u201349","journal-title":"J Mol Graph"},{"key":"350_CR25","doi-asserted-by":"publisher","first-page":"1272","DOI":"10.1007\/s00214-012-1272-1","volume":"131","author":"B Lai","year":"2012","unstructured":"Lai B, Oostenbrink C (2012) Binding free energy, energy and entropy calculations using simple model systems. Theor Chem Acc 131:1272","journal-title":"Theor Chem Acc"},{"key":"350_CR26","doi-asserted-by":"publisher","first-page":"4377","DOI":"10.1021\/acs.jctc.5b00405","volume":"11","author":"NM Henriksen","year":"2015","unstructured":"Henriksen NM, Fenley AT, Gilson MK (2015) Computational calorimetry : high-precision calculation of host\u2013guest binding thermodynamics. J Chem Theory Comput 11:4377\u20134394","journal-title":"J Chem Theory Comput"}],"container-title":["Journal of Computer-Aided Molecular Design"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/link.springer.com\/content\/pdf\/10.1007\/s10822-020-00350-w.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/link.springer.com\/article\/10.1007\/s10822-020-00350-w\/fulltext.html","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/link.springer.com\/content\/pdf\/10.1007\/s10822-020-00350-w.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2021,10,10]],"date-time":"2021-10-10T19:55:28Z","timestamp":1633895728000},"score":1,"resource":{"primary":{"URL":"https:\/\/link.springer.com\/10.1007\/s10822-020-00350-w"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2020,10,10]]},"references-count":26,"journal-issue":{"issue":"1","published-print":{"date-parts":[[2021,1]]}},"alternative-id":["350"],"URL":"https:\/\/doi.org\/10.1007\/s10822-020-00350-w","relation":{"has-preprint":[{"id-type":"doi","id":"10.26434\/chemrxiv.12663065.v1","asserted-by":"object"}]},"ISSN":["0920-654X","1573-4951"],"issn-type":[{"value":"0920-654X","type":"print"},{"value":"1573-4951","type":"electronic"}],"subject":[],"published":{"date-parts":[[2020,10,10]]},"assertion":[{"value":"16 July 2020","order":1,"name":"received","label":"Received","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"30 September 2020","order":2,"name":"accepted","label":"Accepted","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"10 October 2020","order":3,"name":"first_online","label":"First Online","group":{"name":"ArticleHistory","label":"Article History"}},{"order":1,"name":"Ethics","group":{"name":"EthicsHeading","label":"Compliance with ethical standards"}},{"value":"MKG has an equity interest in and is a cofounder and scientific advisor of VeraChem LLC.","order":2,"name":"Ethics","group":{"name":"EthicsHeading","label":"Conflict of interest"}}]}}