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Characterization of a Catalytic Ligand Bridging Metal Ions in Phosphodiesterases 4 and 5 by Molecular Dynamics Simulations and Hybrid Quantum Mechanical/Molecular Mechanical Calculations

✍ Scribed by Xiong, Ying; Lu, Hai-Ting; Li, Yongjian; Yang, Guang-Fu; Zhan, Chang-Guo


Book ID
119920425
Publisher
Biophysical Society
Year
2006
Tongue
English
Weight
513 KB
Volume
91
Category
Article
ISSN
0006-3495

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Dynamic structures of phosphodiesterase-
✍ Ying Xiong; Hai-Ting Lu; Chang-Guo Zhan πŸ“‚ Article πŸ“… 2008 πŸ› John Wiley and Sons 🌐 English βš– 511 KB

## Abstract Various quantum mechanical/molecular mechanical (QM/MM) geometry optimizations starting from an x‐ray crystal structure and from the snapshot structures of constrained molecular dynamics (MD) simulations have been performed to characterize two dynamically stable active site structures o