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Mobility of the Active Site Bound Paraoxon and Sarin in Zinc-Phosphotriesterase by Molecular Dynamics Simulation and Quantum Chemical Calculation

✍ Scribed by Koča, Jaroslav; Zhan, Chang-Guo; Rittenhouse, Robert C.; Ornstein, Rick L.


Book ID
120411535
Publisher
American Chemical Society
Year
2001
Tongue
English
Weight
279 KB
Volume
123
Category
Article
ISSN
0002-7863

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✍ Jaroslav Koca; Chang-Guo Zhan; Robert C. Rittenhouse; Rick L. Ornstein 📂 Article 📅 2003 🏛 John Wiley and Sons 🌐 English ⚖ 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