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Title On the number of water molecules necessary to stabilize the glycine zwitterion
Creator/Author Jensen, J.H. ; Gordon, M.S. [Iowa State Univ., Ames, IA (United States)]|[Ames Lab., IA (United States)]
Publication Date1995 Aug 09
OSTI IdentifierOSTI ID: 111207
Other Number(s)JACSAT; ISSN 0002-7863; CNN: Grant CHE-9317317; Grant 92-0226
Resource TypeJournal Article
Resource RelationJournal of the American Chemical Society ; VOL. 117 ; ISSUE: 31 ; PBD: 9 Aug 1995
Subject40 CHEMISTRY ;55 BIOLOGY AND MEDICINE, BASIC STUDIES ;99 MATHEMATICS, COMPUTERS, INFORMATION SCIENCE, MANAGEMENT, LAW, MISCELLANEOUS ; GLYCINE; POTENTIAL ENERGY; IONS; EQUILIBRIUM; STABILIZATION; LTE; WATER; SOLVENTS; VIBRATIONAL STATES; MOLECULAR MODELS; AMINO ACIDS; CALCULATION METHODS; BINDING ENERGY
Description/Abstract A thorough ab initio study of how the addition of successive water molecules shifts the gas phase zwitterion-neutral equilibrium of the amino acid glycine toward that of the solution phase is presented. Of particular interest is the number of water molecules necessary to stabilize the zwitterion, and how the solvent effects conformational preference. It is found that two water molecules can stabilize the glycine zwitterion, that is, give rise to a potential energy minimum with at least one vibrational level. The results are analyzed and explained using localized charge distributions. 35 refs., 11 figs., 4 tabs.
Country of PublicationUnited States
LanguageEnglish
Formatpp. 8159-8170 ; PL:
System Entry Date2001 May 03

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