{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,10,14]],"date-time":"2025-10-14T06:43:51Z","timestamp":1760424231873,"version":"3.37.3"},"reference-count":44,"publisher":"American Chemical Society (ACS)","issue":"30","license":[{"start":{"date-parts":[[2023,7,21]],"date-time":"2023-07-21T00:00:00Z","timestamp":1689897600000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100004359","name":"Vetenskapsr?det","doi-asserted-by":"publisher","award":["2018-4343","2019-04405"],"award-info":[{"award-number":["2018-4343","2019-04405"]}],"id":[{"id":"10.13039\/501100004359","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001659","name":"Deutsche Forschungsgemeinschaft","doi-asserted-by":"publisher","award":["KO 5423\/1-1"],"award-info":[{"award-number":["KO 5423\/1-1"]}],"id":[{"id":"10.13039\/501100001659","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100017156","name":"Swedish e-Science Research Centre","doi-asserted-by":"publisher","id":[{"id":"10.13039\/100017156","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100003792","name":"Hj?rnfonden","doi-asserted-by":"publisher","award":["ALZ2019-0004","ALZ2022-0004"],"award-info":[{"award-number":["ALZ2019-0004","ALZ2022-0004"]}],"id":[{"id":"10.13039\/501100003792","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100006129","name":"Konung Gustaf V:s och Drottning Victorias Frimurarestiftelse","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100006129","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Phys. Chem. B"],"published-print":{"date-parts":[[2023,8,3]]},"DOI":"10.1021\/acs.jpcb.3c02147","type":"journal-article","created":{"date-parts":[[2023,7,21]],"date-time":"2023-07-21T14:18:45Z","timestamp":1689949125000},"page":"6628-6635","source":"Crossref","is-referenced-by-count":2,"title":["Binding of a Pyrene-Based Fluorescent Amyloid Ligand to Transthyretin: A Combined Crystallographic and Molecular Dynamics Study"],"prefix":"10.1021","volume":"127","author":[{"given":"Nghia Nguyen","family":"Thi Minh","sequence":"first","affiliation":[{"name":"Institute of Physical Chemistry and Electrochemistry, Leibniz University Hannover, Callinstr. 3A, 30167 Hannover, Germany"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Afshan","family":"Begum","sequence":"additional","affiliation":[{"name":"Division of Chemistry Department of Physics, Chemistry and Biology, Link\u00f6ping University, 581 83 Link\u00f6ping, Sweden"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Jun","family":"Zhang","sequence":"additional","affiliation":[{"name":"Division of Chemistry Department of Physics, Chemistry and Biology, Link\u00f6ping University, 581 83 Link\u00f6ping, Sweden"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Petter","family":"Leira","sequence":"additional","affiliation":[{"name":"Department of Physics, Norwegian University of Science and Technology, 7491 Trondheim, Norway"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Yogesh","family":"Todarwal","sequence":"additional","affiliation":[{"name":"Department of Theoretical Chemistry and Biology, School of Engineering Sciences in Chemistry, Biotechnology and Health, KTH Royal Institute of Technology, SE-106 91 Stockholm, Sweden"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-9720-5429","authenticated-orcid":true,"given":"Mathieu","family":"Linares","sequence":"additional","affiliation":[{"name":"Department of Theoretical Chemistry and Biology, School of Engineering Sciences in Chemistry, Biotechnology and Health, KTH Royal Institute of Technology, SE-106 91 Stockholm, Sweden"},{"name":"Laboratory of Organic Electronics, ITN, Link\u00f6ping University, PSE-581 83 Link\u00f6ping, Sweden"},{"name":"Scientific Visualization Group, ITN, Link\u00f6ping University, SE-581 83 Link\u00f6ping, Sweden"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-1191-4954","authenticated-orcid":true,"given":"Patrick","family":"Norman","sequence":"additional","affiliation":[{"name":"Department of Theoretical Chemistry and Biology, School of Engineering Sciences in Chemistry, Biotechnology and Health, KTH Royal Institute of Technology, SE-106 91 Stockholm, Sweden"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Dean","family":"Derbyshire","sequence":"additional","affiliation":[{"name":"Division of Chemistry Department of Physics, Chemistry and Biology, Link\u00f6ping University, 581 83 Link\u00f6ping, Sweden"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-7061-4890","authenticated-orcid":true,"given":"Eleonore","family":"von Castelmur","sequence":"additional","affiliation":[{"name":"Division of Chemistry Department of Physics, Chemistry and Biology, Link\u00f6ping University, 581 83 Link\u00f6ping, Sweden"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-6649-7871","authenticated-orcid":true,"given":"Mikael","family":"Lindgren","sequence":"additional","affiliation":[{"name":"Department of Physics, Norwegian University of Science and Technology, 7491 Trondheim, Norway"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-5827-3587","authenticated-orcid":true,"given":"Per","family":"Hammarstr\u00f6m","sequence":"additional","affiliation":[{"name":"Division of Chemistry Department of Physics, Chemistry and Biology, Link\u00f6ping University, 581 83 Link\u00f6ping, Sweden"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-8931-4337","authenticated-orcid":true,"given":"Carolin","family":"K\u00f6nig","sequence":"additional","affiliation":[{"name":"Institute of Physical Chemistry and Electrochemistry, Leibniz University Hannover, Callinstr. 3A, 30167 Hannover, Germany"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"316","published-online":{"date-parts":[[2023,7,21]]},"reference":[{"doi-asserted-by":"publisher","key":"ref1\/cit1","DOI":"10.1007\/s40120-020-00217-0"},{"doi-asserted-by":"publisher","key":"ref2\/cit2","DOI":"10.3389\/fnins.2017.00119"},{"doi-asserted-by":"publisher","key":"ref3\/cit3","DOI":"10.1107\/S0907444996003046"},{"doi-asserted-by":"publisher","key":"ref4\/cit4","DOI":"10.1021\/jm010257n"},{"doi-asserted-by":"publisher","key":"ref5\/cit5","DOI":"10.1038\/s41582-019-0210-4"},{"doi-asserted-by":"publisher","key":"ref6\/cit6","DOI":"10.1016\/0140-6736(93)93127-M"},{"doi-asserted-by":"publisher","key":"ref7\/cit7","DOI":"10.1038\/s41569-022-00683-z"},{"doi-asserted-by":"publisher","key":"ref8\/cit8","DOI":"10.2147\/DDDT.S289772"},{"doi-asserted-by":"publisher","key":"ref9\/cit9","DOI":"10.1056\/NEJMoa2107454"},{"doi-asserted-by":"publisher","key":"ref10\/cit10","DOI":"10.1126\/scitranslmed.aam7621"},{"doi-asserted-by":"publisher","key":"ref11\/cit11","DOI":"10.1073\/pnas.1008255107"},{"doi-asserted-by":"publisher","key":"ref12\/cit12","DOI":"10.1080\/13506129.2022.2056011"},{"doi-asserted-by":"publisher","key":"ref13\/cit13","DOI":"10.1021\/acs.jmedchem.2c01195"},{"doi-asserted-by":"publisher","key":"ref14\/cit14","DOI":"10.1080\/13506129.2022.2148094"},{"doi-asserted-by":"publisher","key":"ref15\/cit15","DOI":"10.1529\/biophysj.104.049700"},{"doi-asserted-by":"publisher","key":"ref16\/cit16","DOI":"10.1016\/j.bbrc.2008.10.121"},{"doi-asserted-by":"publisher","key":"ref17\/cit17","DOI":"10.1016\/0022-2836(78)90368-6"},{"doi-asserted-by":"publisher","key":"ref18\/cit18","DOI":"10.1016\/j.bmcl.2021.128408"},{"doi-asserted-by":"publisher","key":"ref19\/cit19","DOI":"10.1002\/cphc.201800823"},{"doi-asserted-by":"publisher","key":"ref20\/cit20","DOI":"10.1021\/acschemneuro.6b00062"},{"doi-asserted-by":"publisher","key":"ref21\/cit21","DOI":"10.1021\/acschemneuro.2c00700"},{"doi-asserted-by":"publisher","key":"ref22\/cit22","DOI":"10.1002\/cphc.202000669"},{"doi-asserted-by":"publisher","key":"ref23\/cit23","DOI":"10.1002\/cplu.202200262"},{"doi-asserted-by":"publisher","key":"ref24\/cit24","DOI":"10.1371\/journal.pone.0128222"},{"doi-asserted-by":"publisher","key":"ref25\/cit25","DOI":"10.1107\/S0907444909047337"},{"doi-asserted-by":"publisher","key":"ref26\/cit26","DOI":"10.1107\/S0907444910045749"},{"doi-asserted-by":"publisher","key":"ref27\/cit27","DOI":"10.1107\/S0907444906045975"},{"doi-asserted-by":"publisher","key":"ref28\/cit28","DOI":"10.1107\/S0907444911001314"},{"doi-asserted-by":"publisher","key":"ref29\/cit29","DOI":"10.1107\/S0907444904019158"},{"doi-asserted-by":"publisher","key":"ref30\/cit30","DOI":"10.1016\/0010-4655(95)00042-E"},{"doi-asserted-by":"publisher","key":"ref31\/cit31","DOI":"10.1021\/acs.jctc.5b00255"},{"doi-asserted-by":"publisher","key":"ref32\/cit32","DOI":"10.1063\/1.445869"},{"doi-asserted-by":"publisher","key":"ref33\/cit33","DOI":"10.1016\/j.jmgm.2005.12.005"},{"doi-asserted-by":"publisher","key":"ref34\/cit34","DOI":"10.1002\/jcc.20035"},{"doi-asserted-by":"publisher","key":"ref35\/cit35","DOI":"10.1021\/acs.jpcb.1c06019"},{"unstructured":"Eastman, P. Openmm\/pdbfixer: PDBFixer fixes problems in PDB files. https:\/\/github.com\/openmm\/pdbfixer.","key":"ref36\/cit36"},{"unstructured":"Dennington, R.; Keith, T. A.; Millam, J. M. GaussView, Version 6; Semichem Inc.: Shawnee Mission KS, 2019.","key":"ref37\/cit37"},{"doi-asserted-by":"publisher","key":"ref38\/cit38","DOI":"10.1016\/0021-9991(77)90121-8"},{"key":"ref39\/cit39","volume-title":"Molecular Modelling: Principles and Applications","author":"Leach A.","year":"2001","edition":"2"},{"doi-asserted-by":"publisher","key":"ref40\/cit40","DOI":"10.1002\/wcms.66"},{"doi-asserted-by":"publisher","key":"ref41\/cit41","DOI":"10.1002\/(SICI)1096-987X(199709)18:12<1463::AID-JCC4>3.0.CO;2-H"},{"doi-asserted-by":"publisher","key":"ref42\/cit42","DOI":"10.1007\/PL00000791"},{"doi-asserted-by":"publisher","key":"ref43\/cit43","DOI":"10.1002\/ejhf.1695"},{"unstructured":"Nguyen, T. M. N.; Todarwal, Y.; Linares, M.; Norman, P.; K\u00f6nig, C. Computational data on binding of a pyrene-based fluorescent amyloid ligand (Py1SA) to transthyretin (TTR), 2023 https:\/\/doi.org\/10.5281\/zenodo.7961594.","key":"ref44\/cit44"}],"container-title":["The Journal of Physical Chemistry B"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jpcb.3c02147","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jpcb.3c02147","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,8,7]],"date-time":"2023-08-07T10:03:24Z","timestamp":1691402604000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jpcb.3c02147"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2023,7,21]]},"references-count":44,"journal-issue":{"issue":"30","published-print":{"date-parts":[[2023,8,3]]}},"alternative-id":["10.1021\/acs.jpcb.3c02147"],"URL":"https:\/\/doi.org\/10.1021\/acs.jpcb.3c02147","relation":{},"ISSN":["1520-6106","1520-5207"],"issn-type":[{"type":"print","value":"1520-6106"},{"type":"electronic","value":"1520-5207"}],"subject":[],"published":{"date-parts":[[2023,7,21]]}}}