{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,2]],"date-time":"2026-10-02T16:15:23Z","timestamp":1790957723173,"version":"4.1.0"},"reference-count":118,"publisher":"Royal Society of Chemistry (RSC)","issue":"3","license":[{"start":{"date-parts":[[2020,11,19]],"date-time":"2020-11-19T00:00:00Z","timestamp":1605744000000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/creativecommons.org\/licenses\/by-nc\/3.0\/"}],"funder":[{"DOI":"10.13039\/100000001","name":"National Science Foundation","doi-asserted-by":"publisher","award":["CBET-1704266"],"award-info":[{"award-number":["CBET-1704266"]}],"id":[{"id":"10.13039\/100000001","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100000015","name":"U.S. Department of Energy","doi-asserted-by":"publisher","award":["DE-SC0018096"],"award-info":[{"award-number":["DE-SC0018096"]}],"id":[{"id":"10.13039\/100000015","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100000861","name":"Burroughs Wellcome Fund","doi-asserted-by":"publisher","id":[{"id":"10.13039\/100000861","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["rsc.org"],"crossmark-restriction":true},"short-container-title":["Chem. Sci."],"abstract":"<jats:p>Correlated wavefunction theory predicts and high-resolution crystal structure analysis confirms the important, stabilizing effect of simultaneous hydrogen bond donor and acceptor interactions in proteins.<\/jats:p>","DOI":"10.1039\/d0sc05084a","type":"journal-article","created":{"date-parts":[[2020,11,19]],"date-time":"2020-11-19T08:05:30Z","timestamp":1605773130000},"page":"1147-1162","update-policy":"https:\/\/doi.org\/10.1039\/rsc_crossmark_policy","source":"Crossref","is-referenced-by-count":43,"title":["When are two hydrogen bonds better than one? Accurate first-principles models explain the balance of hydrogen bond donors and acceptors found in proteins"],"prefix":"10.1039","volume":"12","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-7677-2902","authenticated-orcid":false,"given":"Vyshnavi","family":"Vennelakanti","sequence":"first","affiliation":[{"name":"Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, MA 02139, USA"},{"name":"Department of Chemistry, Massachusetts Institute of Technology, Cambridge, MA 02139, USA"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Helena W.","family":"Qi","sequence":"additional","affiliation":[{"name":"Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, MA 02139, USA"},{"name":"Department of Chemistry, Massachusetts Institute of Technology, Cambridge, MA 02139, USA"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Rimsha","family":"Mehmood","sequence":"additional","affiliation":[{"name":"Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, MA 02139, USA"},{"name":"Department of Chemistry, Massachusetts Institute of Technology, Cambridge, MA 02139, USA"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9342-0191","authenticated-orcid":false,"given":"Heather J.","family":"Kulik","sequence":"additional","affiliation":[{"name":"Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, MA 02139, USA"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"292","published-online":{"date-parts":[[2021]]},"reference":[{"key":"D0SC05084A\/cit1\/1","doi-asserted-by":"crossref","first-page":"1887","DOI":"10.1126\/science.8009219","volume":"264","author":"Cleland","year":"1994","journal-title":"Science"},{"key":"D0SC05084A\/cit2\/1","doi-asserted-by":"crossref","first-page":"737","DOI":"10.1038\/171737a0","volume":"171","author":"Watson","year":"1953","journal-title":"Nature"},{"key":"D0SC05084A\/cit3\/1","doi-asserted-by":"crossref","first-page":"205","DOI":"10.1073\/pnas.37.4.205","volume":"37","author":"Pauling","year":"1951","journal-title":"Proc. Natl. Acad. Sci. U.S.A."},{"key":"D0SC05084A\/cit4\/1","doi-asserted-by":"crossref","first-page":"729","DOI":"10.1073\/pnas.37.11.729","volume":"37","author":"Pauling","year":"1951","journal-title":"Proc. Natl. Acad. Sci. U.S.A."},{"key":"D0SC05084A\/cit5\/1","doi-asserted-by":"crossref","first-page":"667","DOI":"10.1038\/277667a0","volume":"277","author":"Grutter","year":"1979","journal-title":"Nature"},{"key":"D0SC05084A\/cit6\/1","doi-asserted-by":"crossref","first-page":"256","DOI":"10.1038\/255256a0","volume":"255","author":"Perutz","year":"1975","journal-title":"Nature"},{"key":"D0SC05084A\/cit7\/1","doi-asserted-by":"crossref","first-page":"26","DOI":"10.3390\/cryst6030026","volume":"6","author":"Bauz\u00e1","year":"2016","journal-title":"Crystals"},{"key":"D0SC05084A\/cit8\/1","doi-asserted-by":"crossref","first-page":"16496","DOI":"10.1002\/anie.201811171","volume":"57","author":"Mundlapati","year":"2018","journal-title":"Angew. Chem., Int. Ed."},{"key":"D0SC05084A\/cit9\/1","doi-asserted-by":"crossref","first-page":"1838","DOI":"10.1021\/acs.accounts.7b00121","volume":"50","author":"Newberry","year":"2017","journal-title":"Acc. Chem. Res."},{"key":"D0SC05084A\/cit10\/1","doi-asserted-by":"crossref","first-page":"887","DOI":"10.1002\/pro.2896","volume":"25","author":"Bartlett","year":"2016","journal-title":"Protein Sci."},{"key":"D0SC05084A\/cit11\/1","doi-asserted-by":"crossref","first-page":"18682","DOI":"10.1021\/ja4106122","volume":"135","author":"Bartlett","year":"2013","journal-title":"J. Am. Chem. Soc."},{"key":"D0SC05084A\/cit12\/1","doi-asserted-by":"crossref","first-page":"2224","DOI":"10.1021\/acs.jcim.8b00266","volume":"58","author":"Kurczab","year":"2018","journal-title":"J. Chem. Inf. Model."},{"key":"D0SC05084A\/cit13\/1","doi-asserted-by":"crossref","first-page":"14441","DOI":"10.1021\/acs.jpcb.5b08126","volume":"119","author":"An","year":"2015","journal-title":"J. Phys. Chem. B"},{"key":"D0SC05084A\/cit14\/1","doi-asserted-by":"crossref","first-page":"15152","DOI":"10.1021\/jacs.5b08424","volume":"137","author":"Hudson","year":"2015","journal-title":"J. Am. Chem. Soc."},{"key":"D0SC05084A\/cit15\/1","doi-asserted-by":"crossref","first-page":"2655","DOI":"10.1039\/C7SC04905F","volume":"9","author":"Kumar","year":"2018","journal-title":"Chem. Sci."},{"key":"D0SC05084A\/cit16\/1","doi-asserted-by":"crossref","first-page":"169","DOI":"10.1007\/s10822-011-9538-6","volume":"26","author":"Liebeschuetz","year":"2012","journal-title":"J. Comput.-Aided Mol. Des."},{"key":"D0SC05084A\/cit17\/1","doi-asserted-by":"crossref","first-page":"4808","DOI":"10.1002\/anie.201007560","volume":"50","author":"Salonen","year":"2011","journal-title":"Angew. Chem., Int. Ed."},{"key":"D0SC05084A\/cit18\/1","doi-asserted-by":"crossref","first-page":"9459","DOI":"10.1073\/pnas.96.17.9459","volume":"96","author":"Gallivan","year":"1999","journal-title":"Proc. Natl. Acad. Sci. U.S.A."},{"key":"D0SC05084A\/cit19\/1","doi-asserted-by":"crossref","first-page":"11027","DOI":"10.1021\/jacs.9b00936","volume":"141","author":"Bootsma","year":"2019","journal-title":"J. Am. Chem. Soc."},{"key":"D0SC05084A\/cit20\/1","doi-asserted-by":"crossref","first-page":"1637","DOI":"10.1351\/PAC-REC-10-01-02","volume":"83","author":"Arunan","year":"2011","journal-title":"Pure Appl. Chem."},{"key":"D0SC05084A\/cit21\/1","doi-asserted-by":"crossref","first-page":"1205","DOI":"10.1021\/acs.jpcb.7b11737","volume":"122","author":"Iyer","year":"2018","journal-title":"J. Phys. Chem. B"},{"key":"D0SC05084A\/cit22\/1","doi-asserted-by":"crossref","first-page":"446","DOI":"10.1021\/acs.jpca.7b11013","volume":"122","author":"Holcomb","year":"2018","journal-title":"J. Phys. Chem. A"},{"key":"D0SC05084A\/cit23\/1","doi-asserted-by":"crossref","first-page":"1967","DOI":"10.1016\/j.bpj.2016.03.034","volume":"110","author":"Deepak","year":"2016","journal-title":"Biophys. J."},{"key":"D0SC05084A\/cit24\/1","doi-asserted-by":"crossref","first-page":"1123","DOI":"10.1006\/jmbi.1998.1833","volume":"279","author":"Luisi","year":"1998","journal-title":"J. Mol. Biol."},{"key":"D0SC05084A\/cit25\/1","doi-asserted-by":"crossref","first-page":"10288","DOI":"10.1021\/acs.jpcb.6b08109","volume":"120","author":"Mazmanian","year":"2016","journal-title":"J. Phys. Chem. B"},{"key":"D0SC05084A\/cit26\/1","doi-asserted-by":"crossref","first-page":"151","DOI":"10.1002\/prot.22327","volume":"76","author":"Zhou","year":"2009","journal-title":"Proteins: Struct., Funct., Bioinf."},{"key":"D0SC05084A\/cit27\/1","doi-asserted-by":"crossref","first-page":"4573","DOI":"10.1021\/acs.jpclett.7b01810","volume":"8","author":"Mundlapati","year":"2017","journal-title":"J. Phys. Chem. Lett."},{"key":"D0SC05084A\/cit28\/1","doi-asserted-by":"crossref","first-page":"12648","DOI":"10.1039\/C4CP00099D","volume":"16","author":"Nishio","year":"2014","journal-title":"Phys. Chem. Chem. Phys."},{"key":"D0SC05084A\/cit29\/1","doi-asserted-by":"crossref","first-page":"535","DOI":"10.1006\/jmbi.2000.4301","volume":"305","author":"Steiner","year":"2001","journal-title":"J. Mol. Biol."},{"key":"D0SC05084A\/cit30\/1","doi-asserted-by":"crossref","first-page":"403","DOI":"10.1002\/prot.24724","volume":"83","author":"Yesselman","year":"2014","journal-title":"Proteins: Struct., Funct., Bioinf."},{"key":"D0SC05084A\/cit31\/1","doi-asserted-by":"crossref","first-page":"592","DOI":"10.1107\/S0907444993005360","volume":"49","author":"Steiner","year":"1993","journal-title":"Acta Crystallogr., Sect. D: Biol. Crystallogr."},{"key":"D0SC05084A\/cit32\/1","doi-asserted-by":"crossref","first-page":"4540","DOI":"10.1021\/ja00064a016","volume":"115","author":"Steiner","year":"1993","journal-title":"J. Am. Chem. Soc."},{"key":"D0SC05084A\/cit33\/1","doi-asserted-by":"crossref","first-page":"83","DOI":"10.1006\/jmbi.1994.1475","volume":"241","author":"Derewenda","year":"1994","journal-title":"J. Mol. Biol."},{"key":"D0SC05084A\/cit34\/1","doi-asserted-by":"crossref","first-page":"248","DOI":"10.1006\/jmbi.1995.0492","volume":"252","author":"Derewenda","year":"1995","journal-title":"J. Mol. Biol."},{"key":"D0SC05084A\/cit35\/1","doi-asserted-by":"crossref","first-page":"1077","DOI":"10.1351\/pac199466051077","volume":"66","author":"Muller","year":"1994","journal-title":"Pure Appl. Chem."},{"key":"D0SC05084A\/cit36\/1","first-page":"245","volume":"8","author":"Coulson","year":"1954","journal-title":"Ark. Fys."},{"key":"D0SC05084A\/cit37\/1","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1016\/S0022-2860(00)00454-3","volume":"552","author":"Gilli","year":"2000","journal-title":"J. Mol. Struct."},{"key":"D0SC05084A\/cit38\/1","doi-asserted-by":"crossref","first-page":"40","DOI":"10.1016\/j.molstruc.2006.01.024","volume":"790","author":"Gilli","year":"2006","journal-title":"J. Mol. Struct."},{"key":"D0SC05084A\/cit39\/1","doi-asserted-by":"crossref","first-page":"1619","DOI":"10.1351\/PAC-REP-10-01-01","volume":"83","author":"Arunan","year":"2011","journal-title":"Pure Appl. Chem."},{"key":"D0SC05084A\/cit40\/1","doi-asserted-by":"crossref","first-page":"1571","DOI":"10.1007\/s12039-016-1156-3","volume":"128","author":"Shahi","year":"2016","journal-title":"J. Chem. Sci."},{"key":"D0SC05084A\/cit41\/1","doi-asserted-by":"crossref","first-page":"128","DOI":"10.1016\/j.cplett.2006.04.109","volume":"425","author":"Klein","year":"2006","journal-title":"Chem. Phys. Lett."},{"key":"D0SC05084A\/cit42\/1","doi-asserted-by":"crossref","first-page":"5276","DOI":"10.1039\/b611033a","volume":"8","author":"Raghavendra","year":"2006","journal-title":"Phys. Chem. Chem. Phys."},{"key":"D0SC05084A\/cit43\/1","doi-asserted-by":"crossref","first-page":"3484","DOI":"10.1021\/jo001765s","volume":"66","author":"Abraham","year":"2001","journal-title":"J. Org. Chem."},{"key":"D0SC05084A\/cit44\/1","doi-asserted-by":"crossref","first-page":"5310","DOI":"10.1002\/anie.200301739","volume":"43","author":"Hunter","year":"2004","journal-title":"Angew. Chem., Int. Ed."},{"key":"D0SC05084A\/cit45\/1","doi-asserted-by":"crossref","first-page":"363","DOI":"10.1016\/j.molliq.2015.05.011","volume":"208","author":"Abraham","year":"2015","journal-title":"J. Mol. Liq."},{"key":"D0SC05084A\/cit46\/1","doi-asserted-by":"crossref","DOI":"10.1093\/acprof:oso\/9780199558964.001.0001","volume-title":"The Nature of the Hydrogen Bond: Outline of a Comprehensive Hydrogen Bond Theory","author":"Gilli","year":"2009","unstructured":"G.Gilli  and  P.Gilli The Nature of the Hydrogen Bond: Outline of a Comprehensive Hydrogen Bond Theory ,  OUP Oxford ,  2009"},{"key":"D0SC05084A\/cit47\/1","doi-asserted-by":"crossref","first-page":"565","DOI":"10.1080\/00268976.2012.661478","volume":"110","author":"Weinhold","year":"2012","journal-title":"Mol. Phys."},{"key":"D0SC05084A\/cit48\/1","doi-asserted-by":"crossref","first-page":"11214","DOI":"10.1002\/anie.201405812","volume":"53","author":"Weinhold","year":"2014","journal-title":"Angew. Chem., Int. Ed."},{"key":"D0SC05084A\/cit49\/1","doi-asserted-by":"crossref","first-page":"3779","DOI":"10.1021\/acs.jpclett.9b01555","volume":"10","author":"Yang","year":"2019","journal-title":"J. Phys. Chem. Lett."},{"key":"D0SC05084A\/cit50\/1","doi-asserted-by":"crossref","first-page":"5379","DOI":"10.1021\/acs.jctc.7b00753","volume":"13","author":"Moore III","year":"2017","journal-title":"J. Chem. Theory Comput."},{"key":"D0SC05084A\/cit51\/1","doi-asserted-by":"crossref","first-page":"978","DOI":"10.1002\/cphc.201402786","volume":"16","author":"Boese","year":"2015","journal-title":"ChemPhysChem"},{"key":"D0SC05084A\/cit52\/1","doi-asserted-by":"crossref","first-page":"175","DOI":"10.1016\/0009-2614(94)01027-7","volume":"229","author":"Kristyan","year":"1994","journal-title":"Chem. Phys. Lett."},{"key":"D0SC05084A\/cit53\/1","doi-asserted-by":"crossref","first-page":"8684","DOI":"10.1063\/1.472649","volume":"105","author":"Meijer","year":"1996","journal-title":"J. Chem. Phys."},{"key":"D0SC05084A\/cit54\/1","doi-asserted-by":"crossref","first-page":"161727","DOI":"10.1063\/1.5001028","volume":"147","author":"Burns","year":"2017","journal-title":"J. Chem. Phys."},{"key":"D0SC05084A\/cit55\/1","doi-asserted-by":"crossref","first-page":"12501","DOI":"10.1021\/jp307741u","volume":"116","author":"Kulik","year":"2012","journal-title":"J. Phys. Chem. B"},{"key":"D0SC05084A\/cit56\/1","doi-asserted-by":"crossref","first-page":"5023","DOI":"10.1021\/cr1000173","volume":"110","author":"Riley","year":"2010","journal-title":"Chem. Rev."},{"key":"D0SC05084A\/cit57\/1","doi-asserted-by":"crossref","first-page":"20650","DOI":"10.1039\/C8CP03871F","volume":"20","author":"Kulik","year":"2018","journal-title":"Phys. Chem. Chem. Phys."},{"key":"D0SC05084A\/cit58\/1","doi-asserted-by":"crossref","first-page":"7734","DOI":"10.1039\/C9SC01496A","volume":"10","author":"Zhou","year":"2019","journal-title":"Chem. Sci."},{"key":"D0SC05084A\/cit59\/1","doi-asserted-by":"crossref","first-page":"2199","DOI":"10.1021\/acs.jcim.9b00144","volume":"59","author":"Qi","year":"2019","journal-title":"J. Chem. Inf. Model."},{"key":"D0SC05084A\/cit60\/1","doi-asserted-by":"crossref","first-page":"16553","DOI":"10.1002\/anie.202004201","volume":"59","author":"Kruse","year":"2020","journal-title":"Angew. Chem., Int. Ed."},{"key":"D0SC05084A\/cit61\/1","doi-asserted-by":"crossref","first-page":"1409","DOI":"10.1021\/ct2007814","volume":"8","author":"Beauchamp","year":"2012","journal-title":"J. Chem. Theory Comput."},{"key":"D0SC05084A\/cit62\/1","doi-asserted-by":"crossref","first-page":"273","DOI":"10.1002\/prot.25451","volume":"86","author":"Jiang","year":"2018","journal-title":"Proteins: Struct., Funct., Bioinf."},{"key":"D0SC05084A\/cit63\/1","doi-asserted-by":"crossref","first-page":"5513","DOI":"10.1021\/acs.jctc.5b00736","volume":"11","author":"Rauscher","year":"2015","journal-title":"J. Chem. Theory Comput."},{"key":"D0SC05084A\/cit64\/1","doi-asserted-by":"crossref","first-page":"565","DOI":"10.1021\/acs.jcim.8b00042","volume":"58","author":"Riniker","year":"2018","journal-title":"J. Chem. Inf. Model."},{"key":"D0SC05084A\/cit65\/1","doi-asserted-by":"crossref","first-page":"298","DOI":"10.1039\/C8RE00213D","volume":"4","author":"Yang","year":"2019","journal-title":"React. Chem. Eng."},{"key":"D0SC05084A\/cit66\/1","doi-asserted-by":"crossref","first-page":"1927","DOI":"10.1126\/science.7661899","volume":"264","author":"Frey","year":"1994","journal-title":"Science"},{"key":"D0SC05084A\/cit67\/1","doi-asserted-by":"crossref","first-page":"511","DOI":"10.1146\/annurev.physchem.48.1.511","volume":"48","author":"Perrin","year":"1997","journal-title":"Annu. Rev. Phys. Chem."},{"key":"D0SC05084A\/cit68\/1","doi-asserted-by":"crossref","first-page":"18454","DOI":"10.1073\/pnas.1417923111","volume":"111","author":"Wang","year":"2014","journal-title":"Proc. Natl. Acad. Sci. U.S.A."},{"key":"D0SC05084A\/cit69\/1","doi-asserted-by":"crossref","first-page":"20130518","DOI":"10.1098\/rsif.2013.0518","volume":"11","author":"Ishikita","year":"2014","journal-title":"J. R. Soc. Interface"},{"key":"D0SC05084A\/cit70\/1","doi-asserted-by":"crossref","first-page":"52","DOI":"10.1002\/anie.201002960","volume":"50","author":"Desiraju","year":"2011","journal-title":"Angew. Chem., Int. Ed."},{"key":"D0SC05084A\/cit71\/1","doi-asserted-by":"crossref","first-page":"33","DOI":"10.1021\/ar800001k","volume":"42","author":"Gilli","year":"2009","journal-title":"Acc. Chem. Res."},{"key":"D0SC05084A\/cit72\/1","doi-asserted-by":"crossref","first-page":"2","DOI":"10.1016\/j.molstruc.2010.01.073","volume":"972","author":"Gilli","year":"2010","journal-title":"J. Mol. Struct."},{"key":"D0SC05084A\/cit73\/1","doi-asserted-by":"crossref","first-page":"328","DOI":"10.1016\/j.molstruc.2007.05.014","volume":"844","author":"Gilli","year":"2007","journal-title":"J. Mol. Struct."},{"key":"D0SC05084A\/cit74\/1","doi-asserted-by":"crossref","first-page":"609","DOI":"10.1038\/s41586-019-1581-9","volume":"573","author":"Dai","year":"2019","journal-title":"Nature"},{"key":"D0SC05084A\/cit75\/1","doi-asserted-by":"crossref","first-page":"1084","DOI":"10.1038\/nchembio.2206","volume":"12","author":"Newberry","year":"2016","journal-title":"Nat. Chem. Biol."},{"key":"D0SC05084A\/cit76\/1","doi-asserted-by":"crossref","first-page":"97","DOI":"10.1016\/0079-6107(84)90007-5","volume":"44","author":"Baker","year":"1984","journal-title":"Prog. Biophys. Mol. Biol."},{"key":"D0SC05084A\/cit77\/1","doi-asserted-by":"crossref","first-page":"109","DOI":"10.1016\/0022-2836(76)90005-X","volume":"104","author":"Seeman","year":"1976","journal-title":"J. Mol. Biol."},{"key":"D0SC05084A\/cit78\/1","doi-asserted-by":"crossref","first-page":"145","DOI":"10.1016\/0022-2836(76)90006-1","volume":"104","author":"Rosenberg","year":"1976","journal-title":"J. Mol. Biol."},{"key":"D0SC05084A\/cit79\/1","doi-asserted-by":"crossref","first-page":"4117","DOI":"10.1021\/ja993262d","volume":"122","author":"Guerra","year":"2000","journal-title":"J. Am. Chem. Soc."},{"key":"D0SC05084A\/cit80\/1","doi-asserted-by":"crossref","first-page":"709","DOI":"10.1021\/ja00081a036","volume":"116","author":"Sponer","year":"1994","journal-title":"J. Am. Chem. Soc."},{"key":"D0SC05084A\/cit81\/1","doi-asserted-by":"crossref","first-page":"4930","DOI":"10.1021\/acscatal.9b00865","volume":"9","author":"Mehmood","year":"2019","journal-title":"ACS Catal."},{"key":"D0SC05084A\/cit82\/1","doi-asserted-by":"crossref","first-page":"4269","DOI":"10.1111\/febs.12017","volume":"279","author":"Fullone","year":"2012","journal-title":"FEBS J."},{"key":"D0SC05084A\/cit83\/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":"D0SC05084A\/cit84\/1","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1111\/j.1742-4658.2007.06178.x","volume":"275","author":"Wlodawer","year":"2008","journal-title":"FEBS J."},{"key":"D0SC05084A\/cit85\/1","doi-asserted-by":"crossref","first-page":"417","DOI":"10.1006\/jmbi.1997.1526","volume":"276","author":"Wilson","year":"1998","journal-title":"J. Mol. Biol."},{"key":"D0SC05084A\/cit86\/1","doi-asserted-by":"crossref","first-page":"2437","DOI":"10.1021\/acs.jcim.7b00391","volume":"57","author":"Meyder","year":"2017","journal-title":"J. Chem. Inf. Model."},{"key":"D0SC05084A\/cit87\/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":"D0SC05084A\/cit88\/1","doi-asserted-by":"crossref","first-page":"9845","DOI":"10.1039\/C9CP01532A","volume":"21","author":"Smith","year":"2019","journal-title":"Phys. Chem. Chem. Phys."},{"key":"D0SC05084A\/cit89\/1","volume-title":"An Introduction to Hydrogen Bonding","author":"Jeffrey","year":"1997","unstructured":"G. A.Jeffrey ,  An Introduction to Hydrogen Bonding ,  Oxford University Press ,  New York, N.Y ,  1997"},{"key":"D0SC05084A\/cit90\/1","doi-asserted-by":"crossref","first-page":"893","DOI":"10.1021\/cr00005a013","volume":"91","author":"Bader","year":"1991","journal-title":"Chem. Rev."},{"key":"D0SC05084A\/cit91\/1","doi-asserted-by":"crossref","first-page":"9","DOI":"10.1021\/ar00109a003","volume":"18","author":"Bader","year":"1985","journal-title":"Acc. Chem. Res."},{"key":"D0SC05084A\/cit92\/1","doi-asserted-by":"crossref","first-page":"170","DOI":"10.1016\/S0009-2614(98)00036-0","volume":"285","author":"Espinosa","year":"1998","journal-title":"Chem. Phys. Lett."},{"key":"D0SC05084A\/cit93\/1","doi-asserted-by":"crossref","first-page":"580","DOI":"10.1002\/jcc.22885","volume":"33","author":"Lu","year":"2012","journal-title":"J. Comput. Chem."},{"key":"D0SC05084A\/cit94\/1","doi-asserted-by":"crossref","first-page":"4073","DOI":"10.1021\/jm801331y","volume":"52","author":"Laurence","year":"2009","journal-title":"J. Med. Chem."},{"key":"D0SC05084A\/cit95\/1","doi-asserted-by":"crossref","first-page":"1525","DOI":"10.1021\/ct501129s","volume":"11","author":"Liakos","year":"2015","journal-title":"J. Chem. Theory Comput."},{"key":"D0SC05084A\/cit96\/1","doi-asserted-by":"crossref","first-page":"2151","DOI":"10.1021\/ct400057w","volume":"9","author":"Rezac","year":"2013","journal-title":"J. Chem. Theory Comput."},{"key":"D0SC05084A\/cit97\/1","doi-asserted-by":"crossref","first-page":"13184","DOI":"10.1021\/jp410027h","volume":"117","author":"Graton","year":"2013","journal-title":"J. Phys. Chem. A"},{"key":"D0SC05084A\/cit98\/1","doi-asserted-by":"crossref","first-page":"014101","DOI":"10.1063\/1.3451077","volume":"133","author":"Hohenstein","year":"2010","journal-title":"J. Chem. Phys."},{"key":"D0SC05084A\/cit99\/1","doi-asserted-by":"crossref","first-page":"1157","DOI":"10.1002\/jcc.20035","volume":"25","author":"Wang","year":"2004","journal-title":"J. Comput. Chem."},{"key":"D0SC05084A\/cit100\/1","doi-asserted-by":"crossref","first-page":"563","DOI":"10.1021\/acs.jctc.6b01049","volume":"13","author":"Karelina","year":"2017","journal-title":"J. Chem. Theory Comput."},{"key":"D0SC05084A\/cit101\/1","first-page":"81","volume":"34","author":"Qi","year":"2018","journal-title":"Acta Phys.-Chim. Sin."},{"key":"D0SC05084A\/cit102\/1","doi-asserted-by":"crossref","first-page":"3121","DOI":"10.1021\/acs.jctc.0c00153","volume":"16","author":"Mehmood","year":"2020","journal-title":"J. Chem. Theory Comput."},{"key":"D0SC05084A\/cit103\/1","doi-asserted-by":"crossref","first-page":"553","DOI":"10.1002\/(SICI)1096-987X(199604)17:5\/6<553::AID-JCC3>3.0.CO;2-T","volume":"17","author":"Halgren","year":"1996","journal-title":"J. Comput. Chem."},{"key":"D0SC05084A\/cit104\/1","doi-asserted-by":"crossref","first-page":"17","DOI":"10.1186\/1758-2946-4-17","volume":"4","author":"Hanwell","year":"2012","journal-title":"J. Cheminf."},{"key":"D0SC05084A\/cit105\/1","doi-asserted-by":"crossref","first-page":"785","DOI":"10.1103\/PhysRevB.37.785","volume":"37","author":"Lee","year":"1988","journal-title":"Phys. Rev. B: Condens. Matter Mater. Phys."},{"key":"D0SC05084A\/cit106\/1","doi-asserted-by":"crossref","first-page":"5648","DOI":"10.1063\/1.464913","volume":"98","author":"Becke","year":"1993","journal-title":"J. Chem. Phys."},{"key":"D0SC05084A\/cit107\/1","doi-asserted-by":"crossref","first-page":"11623","DOI":"10.1021\/j100096a001","volume":"98","author":"Stephens","year":"1994","journal-title":"J. Phys. Chem."},{"key":"D0SC05084A\/cit108\/1","doi-asserted-by":"crossref","first-page":"724","DOI":"10.1063\/1.1674902","volume":"54","author":"Ditchfield","year":"1971","journal-title":"J. Chem. Phys."},{"key":"D0SC05084A\/cit109\/1","doi-asserted-by":"crossref","first-page":"154104","DOI":"10.1063\/1.3382344","volume":"132","author":"Grimme","year":"2010","journal-title":"J. Chem. Phys."},{"key":"D0SC05084A\/cit110\/1","doi-asserted-by":"crossref","first-page":"1456","DOI":"10.1002\/jcc.21759","volume":"32","author":"Grimme","year":"2011","journal-title":"J. Comput. Chem."},{"key":"D0SC05084A\/cit111\/1","doi-asserted-by":"crossref","first-page":"2619","DOI":"10.1021\/ct9003004","volume":"5","author":"Ufimtsev","year":"2009","journal-title":"J. Chem. Theory Comput."},{"key":"D0SC05084A\/cit112\/1","doi-asserted-by":"crossref","first-page":"11856","DOI":"10.1021\/jp9028968","volume":"113","author":"Kastner","year":"2009","journal-title":"J. Phys. Chem. A"},{"key":"D0SC05084A\/cit113\/1","doi-asserted-by":"crossref","first-page":"e1327","DOI":"10.1002\/wcms.1327","volume":"8","author":"Neese","year":"2018","journal-title":"Comput. Mol. Sci."},{"key":"D0SC05084A\/cit114\/1","doi-asserted-by":"crossref","first-page":"034106","DOI":"10.1063\/1.4773581","volume":"138","author":"Riplinger","year":"2013","journal-title":"J. Chem. Phys."},{"key":"D0SC05084A\/cit115\/1","doi-asserted-by":"crossref","first-page":"134101","DOI":"10.1063\/1.4821834","volume":"139","author":"Riplinger","year":"2013","journal-title":"J. Chem. Phys."},{"key":"D0SC05084A\/cit116\/1","doi-asserted-by":"crossref","first-page":"184116","DOI":"10.1063\/1.3009651","volume":"129","author":"Zhong","year":"2008","journal-title":"J. Chem. Phys."},{"key":"D0SC05084A\/cit117\/1","doi-asserted-by":"crossref","first-page":"33","DOI":"10.1021\/ct100396y","volume":"7","author":"Neese","year":"2011","journal-title":"J. Chem. Theory Comput."},{"key":"D0SC05084A\/cit118\/1","doi-asserted-by":"crossref","first-page":"9639","DOI":"10.1063\/1.473863","volume":"106","author":"Helgaker","year":"1997","journal-title":"J. Chem. Phys."}],"container-title":["Chemical Science"],"original-title":[],"language":"en","link":[{"URL":"http:\/\/pubs.rsc.org\/en\/content\/articlepdf\/2021\/SC\/D0SC05084A","content-type":"application\/pdf","content-version":"vor","intended-application":"syndication"},{"URL":"http:\/\/pubs.rsc.org\/en\/content\/articlepdf\/2021\/SC\/D0SC05084A","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,7,5]],"date-time":"2026-07-05T18:30:00Z","timestamp":1783276200000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.rsc.org\/sc\/article\/12\/3\/1147-1162\/706227"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2021]]},"references-count":118,"journal-issue":{"issue":"3","published-print":{"date-parts":[[2021,1,28]]}},"URL":"https:\/\/doi.org\/10.1039\/d0sc05084a","relation":{"has-preprint":[{"id-type":"doi","id":"10.26434\/chemrxiv.12950099.v1","asserted-by":"object"}]},"ISSN":["2041-6520","2041-6539"],"issn-type":[{"value":"2041-6520","type":"print"},{"value":"2041-6539","type":"electronic"}],"subject":[],"published":{"date-parts":[[2021]]}}}