Bibliographic Citation
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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 Date | 1995 Aug 09 |
OSTI Identifier | OSTI ID: 111207 |
Other Number(s) | JACSAT; ISSN 0002-7863; CNN: Grant CHE-9317317; Grant 92-0226 |
Resource Type | Journal Article |
Resource Relation | Journal of the American Chemical Society ; VOL. 117 ; ISSUE: 31 ; PBD: 9 Aug 1995 |
Subject | 40 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 Publication | United States |
Language | English |
Format | pp. 8159-8170 ; PL: |
System Entry Date | 2001 May 03 |
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