Arginine zwitterion is more stable than the canonical form when solvated by a water molecule

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dc.contributor.authorIm, Sukko
dc.contributor.authorJang, Sung-Wooko
dc.contributor.authorLee, Sungyulko
dc.contributor.authorLee, Yonghoonko
dc.contributor.authorKim, Bongsooko
dc.date.accessioned2013-03-07T07:38:12Z-
dc.date.available2013-03-07T07:38:12Z-
dc.date.created2012-02-06-
dc.date.created2012-02-06-
dc.date.issued2008-10-
dc.identifier.citationJOURNAL OF PHYSICAL CHEMISTRY A, v.112, no.40, pp.9767 - 9770-
dc.identifier.issn1089-5639-
dc.identifier.urihttp://hdl.handle.net/10203/89715-
dc.description.abstractWe present calculations for the Arg-H2O system and predict that the zwitterionic Arg is thermodynamically more stable than the canonical form in the gas phase under the influence of a single water molecule because of the strongly basic guanidine side chain. Canonical conformers of Arg-H2O are found to isomerize to the zwitterionic forms via a small barrier (similar to 6 kcal/mol).-
dc.languageEnglish-
dc.publisherAMER CHEMICAL SOC-
dc.subjectGAS-PHASE-
dc.subjectAB-INITIO-
dc.subjectCATIONIZED ARGININE-
dc.subjectGLYCINE ZWITTERION-
dc.subjectAMINO-ACID-
dc.subjectSPECTROSCOPY-
dc.subjectCLUSTERS-
dc.subjectENERGY-
dc.subjectBIOMOLECULES-
dc.subjectCONFORMERS-
dc.titleArginine zwitterion is more stable than the canonical form when solvated by a water molecule-
dc.typeArticle-
dc.identifier.wosid000259760300020-
dc.identifier.scopusid2-s2.0-54849439973-
dc.type.rimsART-
dc.citation.volume112-
dc.citation.issue40-
dc.citation.beginningpage9767-
dc.citation.endingpage9770-
dc.citation.publicationnameJOURNAL OF PHYSICAL CHEMISTRY A-
dc.identifier.doi10.1021/jp801933y-
dc.contributor.localauthorKim, Bongsoo-
dc.contributor.nonIdAuthorIm, Suk-
dc.contributor.nonIdAuthorJang, Sung-Woo-
dc.contributor.nonIdAuthorLee, Sungyul-
dc.contributor.nonIdAuthorLee, Yonghoon-
dc.type.journalArticleArticle-
dc.subject.keywordPlusGAS-PHASE-
dc.subject.keywordPlusAB-INITIO-
dc.subject.keywordPlusCATIONIZED ARGININE-
dc.subject.keywordPlusGLYCINE ZWITTERION-
dc.subject.keywordPlusAMINO-ACID-
dc.subject.keywordPlusSPECTROSCOPY-
dc.subject.keywordPlusCLUSTERS-
dc.subject.keywordPlusENERGY-
dc.subject.keywordPlusBIOMOLECULES-
dc.subject.keywordPlusCONFORMERS-
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