A cellular automata model of water structuring by a chiral solute.
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.
Testa
Bernard
B
Institute of Medicinal Chemistry, University of Lausanne, CH-1015 Lausanne, Switzerland.
Kier
Lemont B
LB
Cheng
Chao-Kun
CK