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Coordination Geometries of Zn(II) and Cd(II) in Phosphotriesterase: Influence of Water Molecules in the Active Site

✍ Scribed by Krauss, Morris; Olsen, Lars; Antony, Jens; Hemmingsen, Lars

Book ID
126940535
Publisher
American Chemical Society
Year
2002
Tongue
English
Weight
537 KB
Volume
106
Category
Article
ISSN
0022-3654

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Coordination number of zinc ions in the
Coordination number of zinc ions in the phosphotriesterase active site by molecular dynamics and quantum mechanics
✍ Jaroslav Koca; Chang-Guo Zhan; Robert C. Rittenhouse; Rick L. Ornstein πŸ“‚ Article πŸ“… 2003 πŸ› John Wiley and Sons 🌐 English βš– 264 KB

## Abstract We have run several molecular dynamics (MD) simulations on zinc‐containing phosphotriesterase (PTE) with two bound substrates, sarin and paraoxon, and with the substrate analog diethyl 4‐methylbenzylphosphonate. A standard nonbonded model was employed to treat the zinc ions with the com