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- W2032179616 abstract "Abstract In order to model the active site of urease which contains two nickel ions with differing coordination geometries new parameters were derived for the AMBER* force field. These parameters were obtained by structure based optimization and use a single set of parameters with points on a sphere approach to model nickel(II) high-spin in all its coordination geometries. The force field was successfully used to model the active site of urease and to predict that a bridging water between the two nickel ions in urease was missing from the solid state structure of urease. A thorough conformational search was undertaken to find the conformations available to urea within urease. All the low energy conformations found were used to determine a consensus urea binding model." @default.
- W2032179616 created "2016-06-24" @default.
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- W2032179616 date "1999-08-01" @default.
- W2032179616 modified "2023-09-25" @default.
- W2032179616 title "A Molecular Mechanical Analysis of the Active Site of Urease with a Special Emphasis on Determining the Binding Conformations Available to Oxygen-bound Urea" @default.
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- W2032179616 doi "https://doi.org/10.1080/07391102.1999.10508346" @default.
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