| Toward an understanding of the aqueous solubility of amino acids in the presence of salts: a molecular dynamics simulation study. | |
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MedLine Citation:
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PMID: 21090610 Owner: NLM Status: In-Process |
Abstract/OtherAbstract:
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Ion-specific effects on the aqueous solubilities of biomolecules are relevant in many areas of biochemistry and life sciences. However, a general and well-supported molecular picture of the phenomena has not yet been established. In order to contribute to the understanding of the molecular-level interactions governing the behavior of biocompounds in aqueous saline environments, classical molecular dynamics simulations were performed for aqueous solutions of four amino acids (alanine, valine, isoleucine, and 2-aminodecanoic acid), taken as model systems, in the presence of a series of inorganic salts. The MD results reported here provide support for a molecular picture of the salting-in/salting-out mechanism based on the presence/absence of interactions between the anions and the nonpolar moieties of the amino acids. These results are in good qualitative agreement with experimental solubilities and allow for a theoretical interpretation of the available data. |
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Authors:
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Luciana I N Tomé; Miguel Jorge; José R B Gomes; João A P Coutinho |
Publication Detail:
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Type: Journal Article; Research Support, Non-U.S. Gov't Date: 2010-11-19 |
Journal Detail:
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Title: The journal of physical chemistry. B Volume: 114 ISSN: 1520-5207 ISO Abbreviation: J Phys Chem B Publication Date: 2010 Dec |
Date Detail:
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Created Date: 2010-12-14 Completed Date: - Revised Date: - |
Medline Journal Info:
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Nlm Unique ID: 101157530 Medline TA: J Phys Chem B Country: United States |
Other Details:
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Languages: eng Pagination: 16450-9 Citation Subset: IM |
Affiliation:
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CICECO, Departamento de Química, Universidade de Aveiro, 3810-193 Aveiro, Portugal. |
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From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine
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