A cellular automata model of the hydrophobic effect

A cellular automata model of the hydrophobic effect

Dynamic simulations of solute molecules in water are made using cellular automata. By varying the parameter governing the breaking probability of water-solute tesselated pairs, sets of configurations were modeled of solutions ranging from polar to non-polar solutes. The emergent behavior of the non-...

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Veröffentlicht in:Pharmaceutical research 1995-04, Vol.12 (4), p.615-620
Hauptverfasser: KIER, L. B, CHAO-KUN CHENG, TESTA, B, CARRUPT, P.-A
Format: Artikel
Sprache:eng
Schlagworte:
Biological and medical sciences
General pharmacology
Medical sciences
Models, Chemical
Pharmacology. Drug treatments
Physicochemical properties. Structure-activity relationships
Solubility
Water
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Zusammenfassung:Dynamic simulations of solute molecules in water are made using cellular automata. By varying the parameter governing the breaking probability of water-solute tesselated pairs, sets of configurations were modeled of solutions ranging from polar to non-polar solutes. The emergent behavior of the non-polar solute models leads us to believe that this is a possible model of the hydrophobic effect.
ISSN:0724-8741
1573-904X
DOI:10.1023/A:1016278618826