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- W1985482242 abstract "Abstract Non-bonded interactions between model pesticides and organo-mineral surfaces have been studied using molecular mechanical conformational calculations and molecular dynamics simulations. The minimum energy conformations and relative binding energies for the interaction of atrazine, ametryn, prometone, 2,4-D and DDT with rutile, β-cyclodextrin, and a β-cyclodextrin–rutile aggregate, respectively, were obtained. Relative binding energies for the pesticides on the mineral surface were generally in the order 2,4-D>prometone>ametryn>atrazine>DDT. The favored binding conformation for 2,4-D and DDT was usually one in which the aromatic rings lay parallel to the surface. S -triazines adopted conformations in which the triazine ring was oblique to the surface. On a composite β-cyclodextrin–rutile surface, the binding energies did not decrease appreciably although most of the organic contaminants showed a strong preference for the pristine mineral surface." @default.
- W1985482242 created "2016-06-24" @default.
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- W1985482242 date "2001-05-01" @default.
- W1985482242 modified "2023-09-25" @default.
- W1985482242 title "Modeling the interaction of agrochemicals with environmental surfaces: pesticides on rutile and organo-rutile surfaces" @default.
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- W1985482242 doi "https://doi.org/10.1016/s0166-1280(00)00754-5" @default.
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