Journal
JOURNAL OF PHYSICAL CHEMISTRY A
Volume 112, Issue 40, Pages 9767-9770Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp801933y
Keywords
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Funding
- Korea Research Foundation [KRF-2006-311-C00078]
- KISTI [KSC-2007-S00-1028]
- KRF [R14-2005-033-0100]
- KOSEF [R11-2005-008-00000-0]
- National Research Foundation of Korea [2006-311-C00078] Funding Source: Korea Institute of Science & Technology Information (KISTI), National Science & Technology Information Service (NTIS)
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We 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).
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