{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,4,5]],"date-time":"2026-04-05T11:59:36Z","timestamp":1775390376544,"version":"3.50.1"},"reference-count":43,"publisher":"American Chemical Society (ACS)","issue":"18","content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Phys. Chem. A"],"published-print":{"date-parts":[[2008,5,1]]},"DOI":"10.1021\/jp7108847","type":"journal-article","created":{"date-parts":[[2008,3,29]],"date-time":"2008-03-29T18:50:32Z","timestamp":1206816632000},"page":"4342-4354","source":"Crossref","is-referenced-by-count":15,"title":["Ab Initio Study of Hydrogen-Bond Formation between Aliphatic and Phenolic Hydroxy Groups and Selected Amino Acid Side Chains"],"prefix":"10.1021","volume":"112","author":[{"given":"Peter I.","family":"Nagy","sequence":"first","affiliation":[{"name":"Center for Drug Design and Development, College of Pharmacy, The University of Toledo, Toledo, Ohio 43606-3390"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Paul W.","family":"Erhardt","sequence":"additional","affiliation":[{"name":"Center for Drug Design and Development, College of Pharmacy, The University of Toledo, Toledo, Ohio 43606-3390"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"316","published-online":{"date-parts":[[2008,3,29]]},"reference":[{"key":"jp7108847b00001\/jp7108847b00001_1","unstructured":"See e.g. (a)Modeling the Hydrogen Bond; Smith, D. A., Ed.; ACS Symposium Series 569; American Chemical Society, Washington D.C., 1994. (b)An Introduction to Hydrogen Bonding; Jeffrey, G. A., Ed.; Oxford University Press:\u2009 New York, 1997. (c) Scheiner, S.Hydrogen Bonding:\u2009 ATheoretical Perspective; Oxford University Press, New York, 1997. (d) Desiraju, G.; Steiner, T.The Weak Hydrogen Bond:\u2009 Applications toStructural Chemistry and Biology; Oxford University Press:\u2009 New York, 1999. (e)Horizons in Hydrogen Bond Research 2003InJ. Mol. Struct.2004,700(1\u22123); Barnes, A. J.; Limbach, H.H., Eds.; Elsevier B. V.\u2009 Amsterdam, 2004. (f) Hobza, P.Annu. Rep. Prog. Chem., Sect. C2004,100, 3. (g) Grabowski, S. J.Annu. Rep. Prog. Chem., Sect. C2006,102, 131. (h) Marx, D.ChemPhysChem.2006,7, 1848."},{"key":"jp7108847b00002\/jp7108847b00002_1","doi-asserted-by":"crossref","first-page":"87","DOI":"10.1002\/jps.3030390209","volume":"39","author":"Keasling H.","year":"1950","journal-title":"J. Am. Pharm. Assoc."},{"key":"jp7108847b00003\/jp7108847b00003_1","doi-asserted-by":"crossref","first-page":"5998","DOI":"10.1073\/pnas.95.11.5998","volume":"95","author":"Tanenbaum D. M.","year":"1998","journal-title":"Proc. Natl. Acad. Sci. U.S.A."},{"key":"jp7108847b00004\/jp7108847b00004_1","first-page":"715","volume":"104","author":"Kavlock R. J.","year":"1996","journal-title":"Environ. Health Perspect."},{"key":"jp7108847b00005\/jp7108847b00005_1","doi-asserted-by":"crossref","first-page":"205","DOI":"10.1016\/S0031-9422(02)00116-4","volume":"60","author":"Dixon R. A.","year":"2002","journal-title":"Phytochemistry"},{"key":"jp7108847b00006\/jp7108847b00006_1","doi-asserted-by":"crossref","first-page":"431","DOI":"10.1016\/j.jsbmb.2004.12.041","volume":"94","author":"Matsumura A.","year":"2005","journal-title":"J. Steroid Biochem. Mol. Biol."},{"key":"jp7108847b00007\/jp7108847b00007_1","doi-asserted-by":"crossref","first-page":"13923","DOI":"10.1021\/jp061113t","volume":"110","author":"Nagy P. I.","year":"2006","journal-title":"J. Phys. Chem. A"},{"key":"jp7108847b00008\/jp7108847b00008_1","volume-title":"v. R","author":"Hehre W. J.","year":"1986"},{"key":"jp7108847b00009\/jp7108847b00009_1","doi-asserted-by":"crossref","first-page":"618","DOI":"10.1103\/PhysRev.46.618","volume":"46","author":"M\u00f8ller C.","year":"1934","journal-title":"Phys. Rev."},{"key":"jp7108847b00009\/jp7108847b00009_2","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1002\/qua.560100802","volume":"10","author":"Pople J. A.","year":"1976","journal-title":"Int. J. Quantum Chem."},{"key":"jp7108847b00009\/jp7108847b00009_3","doi-asserted-by":"crossref","first-page":"4244","DOI":"10.1063\/1.439657","volume":"72","author":"Krishnan R.","year":"1980","journal-title":"J. Chem. Phys."},{"key":"jp7108847b00009\/jp7108847b00009_4","doi-asserted-by":"crossref","first-page":"5968","DOI":"10.1063\/1.453520","volume":"87","author":"Pople J. A.","year":"1987","journal-title":"J. Chem. Phys."},{"key":"jp7108847b00010\/jp7108847b00010_1","doi-asserted-by":"crossref","first-page":"6796","DOI":"10.1063\/1.462569","volume":"96","author":"Kendall R. A.","year":"1992","journal-title":"J. Chem. Phys."},{"key":"jp7108847b00010\/jp7108847b00010_2","doi-asserted-by":"crossref","first-page":"195","DOI":"10.1016\/S1574-1400(07)03011-3","volume":"3","author":"Peterson K. A.","year":"2007","journal-title":"Annu. Rep. Comput. Chem."},{"key":"jp7108847b00011\/jp7108847b00011_1","doi-asserted-by":"crossref","first-page":"1873","DOI":"10.1021\/cr00031a007","volume":"94","author":"van Duijneveldt F. B.","year":"1994","journal-title":"Chem. Rev."},{"key":"jp7108847b00012\/jp7108847b00012_1","doi-asserted-by":"crossref","first-page":"553","DOI":"10.1080\/00268977000101561","volume":"19","author":"Boys S. F.","year":"1970","journal-title":"Mol. Phys."},{"key":"jp7108847b00013\/jp7108847b00013_1","doi-asserted-by":"crossref","first-page":"486","DOI":"10.1021\/j100053a023","volume":"98","author":"Nagy P. I.","year":"1994","journal-title":"J. Phys. Chem."},{"key":"jp7108847b00014\/jp7108847b00014_1","doi-asserted-by":"crossref","first-page":"4241","DOI":"10.1063\/1.437108","volume":"69","author":"Smit P. H.","year":"1978","journal-title":"J. Chem. Phys."},{"key":"jp7108847b00015\/jp7108847b00015_1","doi-asserted-by":"crossref","first-page":"11024","DOI":"10.1063\/1.472902","volume":"105","author":"Simon S.","year":"1996","journal-title":"J. Chem. Phys."},{"key":"jp7108847b00016\/jp7108847b00016_1","doi-asserted-by":"crossref","first-page":"372","DOI":"10.1007\/s002140050034","volume":"99","author":"Hobza P.","year":"1998","journal-title":"Theor. Chem. Accounts"},{"key":"jp7108847b00017\/jp7108847b00017_1","doi-asserted-by":"crossref","first-page":"150","DOI":"10.1007\/s002140050248","volume":"97","author":"Halkier A.","year":"1997","journal-title":"Theor. Chem. Accounts"},{"key":"jp7108847b00018\/jp7108847b00018_1","doi-asserted-by":"crossref","first-page":"8718","DOI":"10.1063\/1.473932","volume":"106","author":"Wilson A.","year":"1997","journal-title":"J. Chem. Phys."},{"key":"jp7108847b00018\/jp7108847b00018_2","doi-asserted-by":"crossref","first-page":"9639","DOI":"10.1063\/1.473863","volume":"106","author":"Helgaker T.","year":"1997","journal-title":"J. Chem. Phys."},{"key":"jp7108847b00019\/jp7108847b00019_1","doi-asserted-by":"crossref","first-page":"4331","DOI":"10.1021\/jp0444215","volume":"109","author":"Grabowski S. J.","year":"2005","journal-title":"J. Phys. Chem. A"},{"key":"jp7108847b00020\/jp7108847b00020_1","doi-asserted-by":"crossref","first-page":"479","DOI":"10.1016\/S0009-2614(89)87395-6","volume":"157","author":"Raghavachari K.","year":"1989","journal-title":"Chem. Phys. Lett."},{"key":"jp7108847b00021\/jp7108847b00021_1","doi-asserted-by":"crossref","first-page":"361","DOI":"10.1002\/jcc.540110311","volume":"11","author":"Breneman C. M.","year":"1990","journal-title":"J. Comput. Chem."},{"key":"jp7108847b00022\/jp7108847b00022_1","volume-title":"version 7.1","author":"Sybyl","year":"2005"},{"key":"jp7108847b00023\/jp7108847b00023_1","doi-asserted-by":"crossref","first-page":"117","DOI":"10.1016\/0301-0104(81)85090-2","volume":"55","author":"Miertus S.","year":"1981","journal-title":"Chem. Phys."},{"key":"jp7108847b00023\/jp7108847b00023_2","doi-asserted-by":"crossref","first-page":"2027","DOI":"10.1021\/cr00031a013","volume":"94","author":"Tomasi J.","year":"1994","journal-title":"Chem. Rev."},{"key":"jp7108847b00023\/jp7108847b00023_3","doi-asserted-by":"crossref","first-page":"2161","DOI":"10.1021\/cr960149m","volume":"99","author":"Cramer C. J.","year":"1999","journal-title":"Chem. Rev."},{"key":"jp7108847b00023\/jp7108847b00023_4","doi-asserted-by":"crossref","first-page":"4187","DOI":"10.1021\/cr990052a","volume":"100","author":"Orozco M.","year":"2000","journal-title":"J. Chem. Rev."},{"key":"jp7108847b00023\/jp7108847b00023_5","doi-asserted-by":"crossref","first-page":"2999","DOI":"10.1021\/cr9904009","volume":"105","author":"Tomasi J.","year":"2005","journal-title":"Chem. Rev."},{"key":"jp7108847b00024\/jp7108847b00024_1","doi-asserted-by":"crossref","first-page":"3032","DOI":"10.1063\/1.474659","volume":"107","author":"Canc\u00e8s E.","year":"1997","journal-title":"J. Chem. Phys."},{"key":"jp7108847b00024\/jp7108847b00024_2","doi-asserted-by":"crossref","first-page":"249","DOI":"10.1063\/1.476558","volume":"109","author":"Canc\u00e8s E.","year":"1998","journal-title":"J. Chem. Phys."},{"key":"jp7108847b00024\/jp7108847b00024_3","doi-asserted-by":"crossref","first-page":"260","DOI":"10.1063\/1.476559","volume":"109","author":"Canc\u00e8s E.","year":"1998","journal-title":"J. Chem. Phys."},{"key":"jp7108847b00025\/jp7108847b00025_1","doi-asserted-by":"crossref","first-page":"441","DOI":"10.1021\/j100785a001","volume":"68","author":"Bondi A.","year":"1964","journal-title":"J. Phys. Chem."},{"key":"jp7108847b00026\/jp7108847b00026_1","doi-asserted-by":"crossref","first-page":"1249","DOI":"10.1021\/ct6002252","volume":"3","author":"Nagy P. I.","year":"2007","journal-title":"J. Chem. Theory Comput."},{"key":"jp7108847b00027\/jp7108847b00027_1","volume-title":"Revision C.02","author":"Frisch M. J.","year":"2004"},{"key":"jp7108847b00028\/jp7108847b00028_1","doi-asserted-by":"crossref","first-page":"967","DOI":"10.1063\/1.470820","volume":"104","author":"Gerhards M.","year":"1996","journal-title":"J. Chem. Phys."},{"key":"jp7108847b00028\/jp7108847b00028_2","doi-asserted-by":"crossref","first-page":"972","DOI":"10.1063\/1.470821","volume":"104","author":"Berden G.","year":"1996","journal-title":"J. Chem. Phys."},{"key":"jp7108847b00029\/jp7108847b00029_1","doi-asserted-by":"crossref","first-page":"175","DOI":"10.1016\/0022-2860(79)80292-6","volume":"51","author":"Larsen N. W.","year":"1979","journal-title":"J. Mol. Struct."},{"key":"jp7108847b00030\/jp7108847b00030_1","doi-asserted-by":"crossref","first-page":"1139","DOI":"10.1063\/1.1742731","volume":"24","author":"Benedict W. S.","year":"1956","journal-title":"J. Chem. Phys."},{"key":"jp7108847b00031\/jp7108847b00031_1","doi-asserted-by":"crossref","first-page":"190","DOI":"10.1002\/mrc.953","volume":"39","author":"Frey P. A.","year":"2001","journal-title":"Magn. Reson. Chem."}],"container-title":["The Journal of Physical Chemistry A"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/jp7108847","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,3,6]],"date-time":"2023-03-06T11:15:53Z","timestamp":1678101353000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/jp7108847"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2008,3,29]]},"references-count":43,"journal-issue":{"issue":"18","published-print":{"date-parts":[[2008,5,1]]}},"alternative-id":["10.1021\/jp7108847"],"URL":"https:\/\/doi.org\/10.1021\/jp7108847","relation":{},"ISSN":["1089-5639","1520-5215"],"issn-type":[{"value":"1089-5639","type":"print"},{"value":"1520-5215","type":"electronic"}],"subject":[],"published":{"date-parts":[[2008,3,29]]}}}