Ion-specific interactions between halides and basic amino acids in water
Language English Country United States Media print
Document type Journal Article, Research Support, Non-U.S. Gov't
PubMed
19053553
DOI
10.1021/jp807993f
PII: 10.1021/jp807993f
Knihovny.cz E-resources
- MeSH
- Amino Acids, Basic chemistry MeSH
- Bromine chemistry MeSH
- Models, Chemical MeSH
- Chlorides chemistry MeSH
- Fluorides chemistry MeSH
- Guanidine chemistry MeSH
- Imidazoles chemistry MeSH
- Ions MeSH
- Iodides chemistry MeSH
- Quaternary Ammonium Compounds chemistry MeSH
- Models, Molecular MeSH
- Water chemistry MeSH
- Publication type
- Journal Article MeSH
- Research Support, Non-U.S. Gov't MeSH
- Names of Substances
- Amino Acids, Basic MeSH
- Bromine MeSH
- Chlorides MeSH
- Fluorides MeSH
- Guanidine MeSH
- Imidazoles MeSH
- Ions MeSH
- Iodides MeSH
- Quaternary Ammonium Compounds MeSH
- Water MeSH
Ion specific behavior of halides at surfaces of aqueous basic amino acids is unraveled by means of molecular dynamics simulations employing both nonpolarizable and polarizable force fields. Analysis in terms of density plots, cumulative sums, and residence times provides a clear, robust, and quantitative picture of specific ion effects. Small anions like fluoride, but not heavier halides, exhibits strong affinity for positively charged groups in the order guanidinium > imidazolium > ammonium. In contrast, large soft anions such as iodide are weakly attracted to nonpolar regions of the amino acids. Because interactions of halides with positively charged groups exhibit a local character and are not overwhelmingly strong, similar behavior will be observed (in an additive sense) as well at surfaces of hydrated proteins.
References provided by Crossref.org
