A Cellular Automata Model of Water Structuring by a Chiral Solute
| Autor: | Bernard Testa, Lemont B. Kier, Chao-Kun Cheng |
|---|---|
| Rok vydání: | 2002 |
| Předmět: |
Surface (mathematics)
Quantitative Biology::Biomolecules Circular dichroism Chemistry General Chemistry Structuring Affinities Cellular automaton Computer Science Applications Solvent Computational Theory and Mathematics Computational chemistry Chemical physics Molecule Physics::Chemical Physics Information Systems |
| Zdroj: | Journal of Chemical Information and Computer Sciences. 42:712-716 |
| ISSN: | 1520-5142 0095-2338 |
| DOI: | 10.1021/ci010242y |
| Popis: | The organization of water around a solute molecule with surface features of varying hydropathic states is studied. A stationary solute molecule and mobile water solvent molecules are modeled using cellular automata dynamics. It is shown that varying hydropathic states of solute molecule surface features influence the relative affinities of water for these features. In the case of a simulated chiral solute, a chiral pattern of associated water molecules binding to the surface is produced. This finding is in agreement with published simulations and circular dichroism measurements. A pattern of water molecules at locations beyond the surface of the solute molecules is detected, evidence of an emergent property in this solvent-solute system. |
| Databáze: | OpenAIRE |
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