{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,3,25]],"date-time":"2026-03-25T14:00:28Z","timestamp":1774447228805,"version":"3.50.1"},"reference-count":98,"publisher":"Royal Society of Chemistry (RSC)","issue":"45","license":[{"start":{"date-parts":[[2022,10,26]],"date-time":"2022-10-26T00:00:00Z","timestamp":1666742400000},"content-version":"vor","delay-in-days":298,"URL":"http:\/\/creativecommons.org\/licenses\/by-nc\/3.0\/"}],"funder":[{"DOI":"10.13039\/100000002","name":"National Institutes of Health","doi-asserted-by":"publisher","award":["GM112781"],"award-info":[{"award-number":["GM112781"]}],"id":[{"id":"10.13039\/100000002","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100004063","name":"Knut och Alice Wallenbergs Stiftelse","doi-asserted-by":"publisher","award":["2018.0140"],"award-info":[{"award-number":["2018.0140"]}],"id":[{"id":"10.13039\/501100004063","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100004063","name":"Knut och Alice Wallenbergs Stiftelse","doi-asserted-by":"publisher","award":["2019.0431"],"award-info":[{"award-number":["2019.0431"]}],"id":[{"id":"10.13039\/501100004063","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100004359","name":"Vetenskapsr\u00e5det","doi-asserted-by":"publisher","award":["2019-03499"],"award-info":[{"award-number":["2019-03499"]}],"id":[{"id":"10.13039\/501100004359","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100000015","name":"U.S. Department of Energy","doi-asserted-by":"publisher","id":[{"id":"10.13039\/100000015","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100000057","name":"National Institute of General Medical Sciences","doi-asserted-by":"publisher","award":["P41GM103393"],"award-info":[{"award-number":["P41GM103393"]}],"id":[{"id":"10.13039\/100000057","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100002805","name":"Carl Tryggers Stiftelse f\u00f6r Vetenskaplig Forskning","doi-asserted-by":"publisher","award":["CTS 19:172"],"award-info":[{"award-number":["CTS 19:172"]}],"id":[{"id":"10.13039\/501100002805","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100000854","name":"Human Frontier Science Program","doi-asserted-by":"publisher","award":["RGP0041\/2017"],"award-info":[{"award-number":["RGP0041\/2017"]}],"id":[{"id":"10.13039\/501100000854","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100000001","name":"National Science Foundation","doi-asserted-by":"publisher","award":["DBI1228874"],"award-info":[{"award-number":["DBI1228874"]}],"id":[{"id":"10.13039\/100000001","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["rsc.org"],"crossmark-restriction":true},"short-container-title":["Chem. Sci."],"abstract":"<jats:p>Protein tyrosine phosphatases have a key catalytic residue on a mobile loop (the WPD-loop), making the connections between this loop sequence and its dynamics, together with the dynamics of other mobile loops, particularly important.<\/jats:p>","DOI":"10.1039\/d2sc04135a","type":"journal-article","created":{"date-parts":[[2022,10,26]],"date-time":"2022-10-26T12:01:34Z","timestamp":1666785694000},"page":"13524-13540","update-policy":"https:\/\/doi.org\/10.1039\/rsc_crossmark_policy","source":"Crossref","is-referenced-by-count":38,"title":["Insights into the importance of WPD-loop sequence for activity and structure in protein tyrosine phosphatases"],"prefix":"10.1039","volume":"13","author":[{"given":"Ruidan","family":"Shen","sequence":"first","affiliation":[{"name":"Department of Chemistry and Biochemistry, Utah State University, Logan, Utah 84322-0300, USA"}]},{"given":"Rory M.","family":"Crean","sequence":"additional","affiliation":[{"name":"Science for Life Laboratory, Department of Chemistry \u2013 BMC, Uppsala University, BMC, Box 576, S-751 23 Uppsala, Sweden"}]},{"given":"Keith J.","family":"Olsen","sequence":"additional","affiliation":[{"name":"Department of Chemistry and Biochemistry, Utah State University, Logan, Utah 84322-0300, USA"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9209-868X","authenticated-orcid":false,"given":"Marina","family":"Corbella","sequence":"additional","affiliation":[{"name":"Science for Life Laboratory, Department of Chemistry \u2013 BMC, Uppsala University, BMC, Box 576, S-751 23 Uppsala, Sweden"}]},{"given":"Ana R.","family":"Calixto","sequence":"additional","affiliation":[{"name":"Science for Life Laboratory, Department of Chemistry \u2013 BMC, Uppsala University, BMC, Box 576, S-751 23 Uppsala, Sweden"}]},{"given":"Teisha","family":"Richan","sequence":"additional","affiliation":[{"name":"Department of Chemistry and Biochemistry, Utah State University, Logan, Utah 84322-0300, USA"}]},{"given":"Tiago A. S.","family":"Brand\u00e3o","sequence":"additional","affiliation":[{"name":"Departamento de Qu\u00edmica, ICEX, Universidade Federal de Minas Gerais, Belo Horizonte, Minas Gerais, 31270-901, Brazil"}]},{"given":"Ryan D.","family":"Berry","sequence":"additional","affiliation":[{"name":"Department of Chemistry and Biochemistry, Utah State University, Logan, Utah 84322-0300, USA"}]},{"given":"Alex","family":"Tolman","sequence":"additional","affiliation":[{"name":"Department of Chemistry and Biochemistry, Utah State University, Logan, Utah 84322-0300, USA"}]},{"given":"J. Patrick","family":"Loria","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Yale University, 225 Prospect Street, New Haven, CT 06520, USA"},{"name":"Department of Molecular Biophysics and Biochemistry, Yale University, 266 Whitney Avenue, New Haven, CT 06520, USA"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-7992-2494","authenticated-orcid":false,"given":"Sean J.","family":"Johnson","sequence":"additional","affiliation":[{"name":"Department of Chemistry and Biochemistry, Utah State University, Logan, Utah 84322-0300, USA"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3190-1173","authenticated-orcid":false,"given":"Shina C. L.","family":"Kamerlin","sequence":"additional","affiliation":[{"name":"Science for Life Laboratory, Department of Chemistry \u2013 BMC, Uppsala University, BMC, Box 576, S-751 23 Uppsala, Sweden"},{"name":"School of Chemistry and Biochemistry, Georgia Institute of Technology, 901 Atlantic Drive NW, Atlanta, GA 30332-0400, USA"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-5696-2087","authenticated-orcid":false,"given":"Alvan C.","family":"Hengge","sequence":"additional","affiliation":[{"name":"Department of Chemistry and Biochemistry, Utah State University, Logan, Utah 84322-0300, USA"}]}],"member":"292","published-online":{"date-parts":[[2022]]},"reference":[{"key":"D2SC04135A\/cit1\/1","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1080\/10409239891204161","volume":"33","author":"Zhang","year":"1998","journal-title":"Crit. Rev. Biochem. Mol. Biol."},{"key":"D2SC04135A\/cit2\/1","doi-asserted-by":"crossref","first-page":"2313","DOI":"10.1021\/cr000247e","volume":"101","author":"Jackson","year":"2001","journal-title":"Chem. Rev."},{"key":"D2SC04135A\/cit3\/1","doi-asserted-by":"crossref","first-page":"113","DOI":"10.1016\/S0092-8674(00)81688-8","volume":"100","author":"Hunter","year":"2000","journal-title":"Cell"},{"key":"D2SC04135A\/cit4\/1","doi-asserted-by":"crossref","first-page":"225","DOI":"10.1016\/0092-8674(95)90405-0","volume":"80","author":"Hunter","year":"1995","journal-title":"Cell"},{"key":"D2SC04135A\/cit5\/1","doi-asserted-by":"crossref","first-page":"246","DOI":"10.1016\/j.gene.2005.07.040","volume":"366","author":"Bhaduri","year":"2006","journal-title":"Gene"},{"key":"D2SC04135A\/cit6\/1","doi-asserted-by":"crossref","first-page":"140","DOI":"10.1016\/S0014-5793(03)00603-3","volume":"546","author":"Tonks","year":"2003","journal-title":"FEBS Lett."},{"key":"D2SC04135A\/cit7\/1","doi-asserted-by":"crossref","first-page":"6731","DOI":"10.1016\/S0021-9258(18)68703-4","volume":"263","author":"Tonks","year":"1988","journal-title":"J. Biol. Chem."},{"key":"D2SC04135A\/cit8\/1","doi-asserted-by":"crossref","first-page":"23759","DOI":"10.1016\/S0021-9258(18)35903-9","volume":"267","author":"Zhang","year":"1992","journal-title":"J. Biol. Chem."},{"key":"D2SC04135A\/cit9\/1","first-page":"1","volume":"68","author":"Zhang","year":"1994","journal-title":"Adv. Enzymol. Relat. Areas Mol. Biol."},{"key":"D2SC04135A\/cit10\/1","doi-asserted-by":"crossref","first-page":"739","DOI":"10.1074\/jbc.M210194200","volume":"278","author":"Haj","year":"2003","journal-title":"J. Biol. Chem."},{"key":"D2SC04135A\/cit11\/1","doi-asserted-by":"crossref","first-page":"696","DOI":"10.1038\/nrd895","volume":"1","author":"Johnson","year":"2002","journal-title":"Nat. Rev. Drug Discov."},{"key":"D2SC04135A\/cit12\/1","doi-asserted-by":"crossref","first-page":"307","DOI":"10.1038\/nrc1837","volume":"6","author":"Ostman","year":"2006","journal-title":"Nat. Rev. Cancer"},{"key":"D2SC04135A\/cit13\/1","doi-asserted-by":"crossref","first-page":"1173","DOI":"10.1126\/science.2434996","volume":"235","author":"Westheimer","year":"1987","journal-title":"Science"},{"key":"D2SC04135A\/cit14\/1","doi-asserted-by":"crossref","first-page":"373","DOI":"10.1016\/j.drudis.2007.03.011","volume":"12","author":"Zhang","year":"2007","journal-title":"Drug Discov. Today"},{"key":"D2SC04135A\/cit15\/1","doi-asserted-by":"crossref","first-page":"209","DOI":"10.1146\/annurev.pharmtox.42.083001.144616","volume":"42","author":"Zhang","year":"2002","journal-title":"Annu. Rev. Pharmacol. Toxicol."},{"key":"D2SC04135A\/cit16\/1","doi-asserted-by":"crossref","first-page":"18780","DOI":"10.1074\/jbc.271.31.18780","volume":"271","author":"Fauman","year":"1996","journal-title":"J. Biol. Chem."},{"key":"D2SC04135A\/cit17\/1","doi-asserted-by":"crossref","first-page":"17773","DOI":"10.1021\/bi9816958","volume":"37","author":"Groves","year":"1998","journal-title":"Biochemistry"},{"key":"D2SC04135A\/cit18\/1","doi-asserted-by":"crossref","first-page":"571","DOI":"10.1038\/370571a0","volume":"370","author":"Stuckey","year":"1994","journal-title":"Nature"},{"key":"D2SC04135A\/cit19\/1","doi-asserted-by":"crossref","first-page":"179","DOI":"10.1007\/978-1-62703-562-0_13","volume":"1053","author":"Tautz","year":"2013","journal-title":"Methods Mol. Biol."},{"key":"D2SC04135A\/cit20\/1","doi-asserted-by":"crossref","first-page":"646","DOI":"10.1021\/jacsau.1c00054","volume":"1","author":"Shen","year":"2021","journal-title":"JACS Au"},{"key":"D2SC04135A\/cit21\/1","doi-asserted-by":"crossref","first-page":"16389","DOI":"10.1021\/bi00050a020","volume":"34","author":"Zhang","year":"1995","journal-title":"Biochemistry"},{"key":"D2SC04135A\/cit22\/1","doi-asserted-by":"crossref","first-page":"11199","DOI":"10.1074\/jbc.270.19.11199","volume":"270","author":"Zhang","year":"1995","journal-title":"J. Biol. Chem."},{"key":"D2SC04135A\/cit23\/1","doi-asserted-by":"crossref","first-page":"15874","DOI":"10.1074\/jbc.M109.066951","volume":"285","author":"Brandao","year":"2010","journal-title":"J. Biol. Chem."},{"key":"D2SC04135A\/cit24\/1","doi-asserted-by":"crossref","first-page":"13982","DOI":"10.1021\/bi00043a003","volume":"34","author":"Hengge","year":"1995","journal-title":"Biochemistry"},{"key":"D2SC04135A\/cit25\/1","doi-asserted-by":"crossref","first-page":"527","DOI":"10.1016\/S0300-9084(03)00036-1","volume":"85","author":"Peters","year":"2003","journal-title":"Biochimie"},{"key":"D2SC04135A\/cit26\/1","doi-asserted-by":"crossref","first-page":"8140","DOI":"10.1016\/S0021-9258(17)37171-5","volume":"269","author":"Zhang","year":"1994","journal-title":"J. Biol. Chem."},{"key":"D2SC04135A\/cit27\/1","doi-asserted-by":"crossref","first-page":"8012","DOI":"10.1021\/bi400776z","volume":"52","author":"Kuznetsov","year":"2013","journal-title":"Biochemistry"},{"key":"D2SC04135A\/cit28\/1","doi-asserted-by":"crossref","first-page":"644","DOI":"10.1016\/j.molcel.2017.01.014","volume":"65","author":"Choy","year":"2017","journal-title":"Mol. Cell"},{"key":"D2SC04135A\/cit29\/1","doi-asserted-by":"crossref","first-page":"3830","DOI":"10.1021\/jacs.0c11806","volume":"143","author":"Crean","year":"2021","journal-title":"J. Am. Chem. Soc."},{"key":"D2SC04135A\/cit30\/1","doi-asserted-by":"crossref","first-page":"2360","DOI":"10.1016\/j.jmb.2017.06.009","volume":"429","author":"Cui","year":"2017","journal-title":"J. Mol. Biol."},{"key":"D2SC04135A\/cit31\/1","doi-asserted-by":"crossref","first-page":"12634","DOI":"10.1021\/jacs.9b04470","volume":"141","author":"Cui","year":"2019","journal-title":"J. Am. Chem. Soc."},{"key":"D2SC04135A\/cit32\/1","doi-asserted-by":"crossref","first-page":"13829","DOI":"10.1074\/jbc.RA120.014652","volume":"295","author":"Torgeson","year":"2020","journal-title":"J. Biol. Chem."},{"key":"D2SC04135A\/cit33\/1","doi-asserted-by":"crossref","first-page":"899","DOI":"10.1126\/science.1241735","volume":"341","author":"Whittier","year":"2013","journal-title":"Science"},{"key":"D2SC04135A\/cit34\/1","doi-asserted-by":"crossref","first-page":"1896","DOI":"10.1021\/acs.biochem.0c00245","volume":"59","author":"Beaumont","year":"2020","journal-title":"Biochemistry"},{"key":"D2SC04135A\/cit35\/1","doi-asserted-by":"crossref","first-page":"3201","DOI":"10.1021\/cs500325p","volume":"9","author":"Nestl","year":"2014","journal-title":"ACS Catal."},{"key":"D2SC04135A\/cit36\/1","doi-asserted-by":"crossref","first-page":"535","DOI":"10.1126\/science.1118953","volume":"311","author":"Park","year":"2006","journal-title":"Science"},{"key":"D2SC04135A\/cit37\/1","doi-asserted-by":"crossref","first-page":"e52283","DOI":"10.1371\/journal.pone.0052283","volume":"7","author":"Clouthier","year":"2012","journal-title":"PLoS One"},{"key":"D2SC04135A\/cit38\/1","doi-asserted-by":"crossref","first-page":"7160","DOI":"10.1021\/bi900830g","volume":"48","author":"Doucet","year":"2009","journal-title":"Biochemistry"},{"key":"D2SC04135A\/cit39\/1","doi-asserted-by":"crossref","first-page":"426","DOI":"10.1016\/j.str.2018.01.015","volume":"26","author":"Narayanan","year":"2018","journal-title":"Structure"},{"key":"D2SC04135A\/cit40\/1","doi-asserted-by":"crossref","first-page":"1249","DOI":"10.1126\/science.1546324","volume":"255","author":"Hedstrom","year":"1992","journal-title":"Science"},{"key":"D2SC04135A\/cit41\/1","doi-asserted-by":"crossref","first-page":"4036","DOI":"10.1111\/febs.14954","volume":"286","author":"Dulcey","year":"2019","journal-title":"FEBS J."},{"key":"D2SC04135A\/cit42\/1","doi-asserted-by":"crossref","first-page":"11324","DOI":"10.1021\/jacs.0c04924","volume":"142","author":"Crean","year":"2020","journal-title":"J. Am. Chem. Soc."},{"key":"D2SC04135A\/cit43\/1","doi-asserted-by":"crossref","first-page":"6047","DOI":"10.1021\/bi300694t","volume":"51","author":"Afriat-Jurnou","year":"2012","journal-title":"Biochemistry"},{"key":"D2SC04135A\/cit44\/1","doi-asserted-by":"crossref","first-page":"475","DOI":"10.1126\/science.1123883","volume":"311","author":"Dan","year":"2006","journal-title":"Science"},{"key":"D2SC04135A\/cit45\/1","doi-asserted-by":"crossref","first-page":"1314","DOI":"10.1038\/s41467-018-03562-9","volume":"9","author":"Otten","year":"2018","journal-title":"Nat. Commun."},{"key":"D2SC04135A\/cit46\/1","doi-asserted-by":"crossref","first-page":"30","DOI":"10.1016\/j.crstbi.2020.12.002","volume":"3","author":"Ripka","year":"2021","journal-title":"Curr. Opin. Struct. Biol."},{"key":"D2SC04135A\/cit47\/1","doi-asserted-by":"crossref","first-page":"3616","DOI":"10.1038\/s41467-021-23450-z","volume":"12","author":"Schenkmayerova","year":"2021","journal-title":"Nat. Commun."},{"key":"D2SC04135A\/cit48\/1","doi-asserted-by":"crossref","first-page":"5315","DOI":"10.1021\/acs.biochem.8b00663","volume":"57","author":"Moise","year":"2018","journal-title":"Biochemistry"},{"key":"D2SC04135A\/cit49\/1","doi-asserted-by":"crossref","first-page":"135","DOI":"10.1016\/j.sbi.2014.04.002","volume":"25","author":"Chodera","year":"2014","journal-title":"Curr. Opin. Struct. Biol."},{"key":"D2SC04135A\/cit50\/1","doi-asserted-by":"crossref","first-page":"2386","DOI":"10.1021\/jacs.7b12191","volume":"140","author":"Husic","year":"2018","journal-title":"J. Am. Chem. Soc."},{"key":"D2SC04135A\/cit51\/1","first-page":"e1343","volume":"8","author":"Wang","year":"2018","journal-title":"Wiley Interdiscip. Rev.: Comput. Mol. Sci."},{"key":"D2SC04135A\/cit52\/1","first-page":"207","volume":"12","author":"El Hawrani","year":"1994","journal-title":"Trends Biochem. Sci."},{"key":"D2SC04135A\/cit53\/1","doi-asserted-by":"crossref","first-page":"109","DOI":"10.1016\/j.cbpa.2018.09.010","volume":"47","author":"Kre\u00df","year":"2018","journal-title":"Curr. Opin. Chem. Biol."},{"key":"D2SC04135A\/cit54\/1","doi-asserted-by":"crossref","first-page":"726","DOI":"10.1006\/jmbi.1994.1409","volume":"239","author":"Barford","year":"1994","journal-title":"J. Mol. Biol."},{"key":"D2SC04135A\/cit55\/1","doi-asserted-by":"crossref","first-page":"307","DOI":"10.1016\/S0076-6879(97)76066-X","volume":"276","author":"Otwinowski","year":"1997","journal-title":"Methods Enzymol."},{"key":"D2SC04135A\/cit56\/1","doi-asserted-by":"crossref","first-page":"352","DOI":"10.1107\/S0907444912001308","volume":"68","author":"Afonine","year":"2012","journal-title":"Acta Crystallogr., Sect. D: Biol. Crystallogr."},{"key":"D2SC04135A\/cit57\/1","doi-asserted-by":"crossref","first-page":"861","DOI":"10.1107\/S2059798319011471","volume":"75","author":"Liebschner","year":"2019","journal-title":"Acta Crystallogr., Sect. D: Biol. Crystallogr."},{"key":"D2SC04135A\/cit58\/1","doi-asserted-by":"crossref","first-page":"1948","DOI":"10.1107\/S0907444902016657","volume":"58","author":"Adams","year":"2002","journal-title":"Acta Crystallogr., Sect. D: Biol. Crystallogr."},{"key":"D2SC04135A\/cit59\/1","doi-asserted-by":"crossref","first-page":"486","DOI":"10.1107\/S0907444910007493","volume":"66","author":"Emsley","year":"2010","journal-title":"Acta Crystallogr., Sect. D: Biol. Crystallogr."},{"key":"D2SC04135A\/cit60\/1","doi-asserted-by":"crossref","first-page":"1200","DOI":"10.1021\/jo00181a011","volume":"49","author":"Bourne","year":"1984","journal-title":"J. Org. Chem."},{"key":"D2SC04135A\/cit61\/1","doi-asserted-by":"crossref","first-page":"5045","DOI":"10.1021\/ja00091a003","volume":"116","author":"Hengge","year":"1994","journal-title":"J. Am. Chem. Soc."},{"key":"D2SC04135A\/cit62\/1","volume-title":"AMBER 2018","author":"Case","year":"2018","unstructured":"D. A.Case ,  I. Y.Ben-Shalom ,  S. R.Brozell ,  D. S.Cerutti ,  T. E.Cheatham III ,  V. W. D.Cruzeiro ,  T. A.Darden ,  R. E.Duke ,  D.Ghoreishi ,  M. K.Gilson ,  H.Gohlke ,  A. W.Goetz ,  D.Greene ,  R.Harris ,  N.Homeyer ,  Y.Huang ,  S.Izadi ,  A.Kovalenko ,  T.Kurtzman ,  T. S.Lee ,  S.LeGrand ,  P.Li ,  C.Lin ,  J.Liu ,  T.Luchko ,  R.Luo ,  D. J.Mermelstein ,  K. M.Merz ,  Y.Miao ,  G.Monard ,  C.Nguyen ,  H.Nguyen ,  I.Omelyan ,  A.Onufriev ,  F.Pan ,  R.Qi ,  D. R.Roe ,  A.Roitberg ,  C.Sagui ,  S.Schott-Verdugo ,  J.Shen ,  C. L.Simmerling ,  J.Smith ,  R.SalomonFerrer ,  J.Swails ,  R. C.Walker ,  J.Wang ,  H.Wei ,  R. M.Wolf ,  X.Wu ,  L.Xiao ,  D. M.York  and  P. A.Kollman ,  AMBER 2018 ,  University of California ,  San Francisco ,  2018"},{"key":"D2SC04135A\/cit63\/1","doi-asserted-by":"crossref","first-page":"235","DOI":"10.1093\/nar\/28.1.235","volume":"28","author":"Berman","year":"2000","journal-title":"Nucleic Acids Res."},{"key":"D2SC04135A\/cit64\/1","doi-asserted-by":"crossref","first-page":"e36307","DOI":"10.7554\/eLife.36307","volume":"7","author":"Keedy","year":"2018","journal-title":"eLife"},{"key":"D2SC04135A\/cit65\/1","doi-asserted-by":"crossref","first-page":"3696","DOI":"10.1021\/acs.jctc.5b00255","volume":"11","author":"Maier","year":"2015","journal-title":"J. Chem. Theory Comput."},{"key":"D2SC04135A\/cit66\/1","doi-asserted-by":"crossref","first-page":"926","DOI":"10.1063\/1.445869","volume":"79","author":"Jorgensen","year":"1983","journal-title":"J. Chem. Phys."},{"key":"D2SC04135A\/cit67\/1","doi-asserted-by":"crossref","first-page":"5525","DOI":"10.1021\/acs.jctc.5b00743","volume":"11","author":"Scherer","year":"2015","journal-title":"J. Chem. Theory Comput."},{"key":"D2SC04135A\/cit68\/1","doi-asserted-by":"crossref","first-page":"015102","DOI":"10.1063\/1.4811489","volume":"139","author":"P\u00e9rez-Hern\u00e1ndez","year":"2013","journal-title":"J. Chem. Phys."},{"key":"D2SC04135A\/cit69\/1","doi-asserted-by":"crossref","first-page":"147","DOI":"10.1007\/s11634-013-0134-6","volume":"7","author":"R\u00f6blitz","year":"2013","journal-title":"Adv. Data Anal. Classif."},{"key":"D2SC04135A\/cit70\/1","doi-asserted-by":"crossref","first-page":"3084","DOI":"10.1021\/ct400341p","volume":"9","author":"Roe","year":"2013","journal-title":"J. Chem. Theory Comput."},{"key":"D2SC04135A\/cit71\/1","doi-asserted-by":"crossref","first-page":"6218","DOI":"10.1021\/ja00540a008","volume":"102","author":"Warshel","year":"1980","journal-title":"J. Am. Chem. Soc."},{"key":"D2SC04135A\/cit72\/1","doi-asserted-by":"crossref","first-page":"341","DOI":"10.1002\/pro.565","volume":"20","author":"Scouras","year":"2011","journal-title":"Protein Sci."},{"key":"D2SC04135A\/cit73\/1","doi-asserted-by":"crossref","first-page":"1605","DOI":"10.1002\/jcc.20084","volume":"25","author":"Pettersen","year":"2004","journal-title":"J. Comput. Chem."},{"key":"D2SC04135A\/cit74\/1","doi-asserted-by":"crossref","first-page":"388","DOI":"10.1016\/j.softx.2017.12.001","volume":"7","author":"Bauer","year":"2018","journal-title":"SoftwareX"},{"key":"D2SC04135A\/cit75\/1","doi-asserted-by":"crossref","first-page":"11225","DOI":"10.1021\/ja9621760","volume":"118","author":"Jorgensen","year":"1996","journal-title":"J. Am. Chem. Soc."},{"key":"D2SC04135A\/cit76\/1","doi-asserted-by":"crossref","first-page":"1904","DOI":"10.1002\/pro.5560040924","volume":"4","author":"Schubert","year":"1995","journal-title":"Protein Sci."},{"key":"D2SC04135A\/cit77\/1","doi-asserted-by":"crossref","first-page":"28199","DOI":"10.1074\/jbc.273.43.28199","volume":"273","author":"Yang","year":"1998","journal-title":"J. Biol. Chem."},{"key":"D2SC04135A\/cit78\/1","doi-asserted-by":"crossref","first-page":"32784","DOI":"10.1074\/jbc.M606873200","volume":"281","author":"Ala","year":"2006","journal-title":"J. Biol. Chem."},{"key":"D2SC04135A\/cit79\/1","doi-asserted-by":"crossref","first-page":"53","DOI":"10.1016\/j.abb.2012.06.002","volume":"525","author":"Brandao","year":"2012","journal-title":"Arch. Biochem. Biophys."},{"key":"D2SC04135A\/cit80\/1","doi-asserted-by":"crossref","first-page":"1527","DOI":"10.1107\/S0907444904015094","volume":"60","author":"Pedersen","year":"2004","journal-title":"Acta Crystallogr., Sect. D: Biol. Crystallogr."},{"key":"D2SC04135A\/cit81\/1","doi-asserted-by":"crossref","first-page":"4446","DOI":"10.1021\/jacs.8b01534","volume":"140","author":"Bellomo","year":"2018","journal-title":"J. Am. Chem. Soc."},{"key":"D2SC04135A\/cit82\/1","doi-asserted-by":"crossref","first-page":"31323","DOI":"10.1016\/S0021-9258(18)31694-6","volume":"269","author":"Stone","year":"1994","journal-title":"J. Biol. Chem."},{"key":"D2SC04135A\/cit83\/1","doi-asserted-by":"crossref","first-page":"165","DOI":"10.3109\/10409237609105457","volume":"4","author":"Knowles","year":"1976","journal-title":"CRC Crit. Rev. Biochem."},{"key":"D2SC04135A\/cit84\/1","doi-asserted-by":"crossref","first-page":"1768","DOI":"10.1016\/j.bbapap.2015.03.010","volume":"1854","author":"Hengge","year":"2015","journal-title":"Biochim. Biophys. Acta"},{"key":"D2SC04135A\/cit85\/1","doi-asserted-by":"crossref","first-page":"3210","DOI":"10.1021\/cr0503106","volume":"106","author":"Warshel","year":"2006","journal-title":"Chem. Rev."},{"key":"D2SC04135A\/cit86\/1","doi-asserted-by":"crossref","first-page":"1037","DOI":"10.1039\/C4CS00241E","volume":"44","author":"Shurki","year":"2015","journal-title":"Chem. Soc. Rev."},{"key":"D2SC04135A\/cit87\/1","doi-asserted-by":"crossref","first-page":"9061","DOI":"10.1021\/jacs.5b03945","volume":"137","author":"Barrozo","year":"2015","journal-title":"J. Am. Chem. Soc."},{"key":"D2SC04135A\/cit88\/1","doi-asserted-by":"crossref","first-page":"2060","DOI":"10.1039\/C8OB00312B","volume":"16","author":"Barrozo","year":"2018","journal-title":"Org. Biomol. Chem."},{"key":"D2SC04135A\/cit89\/1","doi-asserted-by":"crossref","first-page":"1155","DOI":"10.1021\/jacs.6b10801","volume":"139","author":"Blaha-Nelson","year":"2017","journal-title":"J. Am. Chem. Soc."},{"key":"D2SC04135A\/cit90\/1","doi-asserted-by":"crossref","first-page":"3357","DOI":"10.1021\/acscatal.1c05656","volume":"12","author":"Pfeiffer","year":"2022","journal-title":"ACS Catal."},{"key":"D2SC04135A\/cit91\/1","doi-asserted-by":"crossref","first-page":"17533","DOI":"10.1021\/jacs.7b09384","volume":"139","author":"Purg","year":"2017","journal-title":"J. Am. Chem. Soc."},{"key":"D2SC04135A\/cit92\/1","doi-asserted-by":"crossref","first-page":"15889","DOI":"10.1021\/jacs.8b09378","volume":"140","author":"Liao","year":"2018","journal-title":"J. Am. Chem. Soc."},{"key":"D2SC04135A\/cit93\/1","doi-asserted-by":"crossref","first-page":"943","DOI":"10.1021\/jacsau.2c00063","volume":"2","author":"Romero-Rivera","year":"2022","journal-title":"JACS Au"},{"key":"D2SC04135A\/cit94\/1","doi-asserted-by":"crossref","first-page":"5250","DOI":"10.1073\/pnas.75.11.5250","volume":"75","author":"Warshel","year":"1978","journal-title":"Proc. Natl. Acad. Sci. U. S. A."},{"key":"D2SC04135A\/cit95\/1","doi-asserted-by":"crossref","first-page":"482","DOI":"10.1021\/ar500390e","volume":"48","author":"Hanoian","year":"2015","journal-title":"Acc. Chem. Res."},{"key":"D2SC04135A\/cit96\/1","doi-asserted-by":"crossref","first-page":"387","DOI":"10.1146\/annurev-biochem-061516-044432","volume":"86","author":"Fried","year":"2017","journal-title":"Annu. Rev. Biochem."},{"key":"D2SC04135A\/cit97\/1","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1016\/j.sbi.2021.06.006","volume":"72","author":"Hennefarth","year":"2022","journal-title":"Curr. Opin. Struct. Biol."},{"key":"D2SC04135A\/cit98\/1","first-page":"e1502","volume":"11","author":"Osuna","year":"2021","journal-title":"Wiley Interdiscip. Rev.: Comput.\nMol. Sci."}],"container-title":["Chemical Science"],"original-title":[],"language":"en","link":[{"URL":"http:\/\/pubs.rsc.org\/en\/content\/articlepdf\/2022\/SC\/D2SC04135A","content-type":"application\/pdf","content-version":"vor","intended-application":"syndication"},{"URL":"http:\/\/pubs.rsc.org\/en\/content\/articlepdf\/2022\/SC\/D2SC04135A","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2024,4,17]],"date-time":"2024-04-17T15:30:21Z","timestamp":1713367821000},"score":1,"resource":{"primary":{"URL":"https:\/\/xlink.rsc.org\/?DOI=D2SC04135A"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2022]]},"references-count":98,"journal-issue":{"issue":"45","published-print":{"date-parts":[[2022,11,23]]}},"URL":"https:\/\/doi.org\/10.1039\/d2sc04135a","relation":{"has-review":[{"id-type":"doi","id":"10.3410\/f.742450608.793598290","asserted-by":"object"}],"has-preprint":[{"id-type":"doi","id":"10.26434\/chemrxiv-2021-8f6mc","asserted-by":"object"},{"id-type":"doi","id":"10.26434\/chemrxiv-2021-8f6mc-v2","asserted-by":"object"}]},"ISSN":["2041-6520","2041-6539"],"issn-type":[{"value":"2041-6520","type":"print"},{"value":"2041-6539","type":"electronic"}],"subject":[],"published":{"date-parts":[[2022]]}}}