| Autor: |
Guizado, T. R. Cuya, Louro, S. R. W., Anteneodo, C. |
| Předmět: |
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| Zdroj: |
Journal of Chemical Physics; 2/7/2011, Vol. 134 Issue 5, p055103, 9p, 3 Diagrams, 2 Charts, 9 Graphs |
| Abstrakt: |
Explicit solvent, single solute molecular dynamics simulations of protoporphyrin IX and its Fe2+ complex (heme) in water were performed. The relation of solute-solvent was examined through the spatial distribution functions of water molecules around the centroid of the porphyrin ring. A detailed description of the time-averaged structure of water surrounding the solutes as well as of its fluctuations is presented. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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