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Evaluation of the regioselective delactonization of tri-sialic acid lactone by in-solution molecular dynamics simulation

✍ Scribed by Chien-Sheng Chen; Yi-Ping Yu; Chun-Hua Hsu; Wei Zou; Jim-Min Fang; Shih-Hsiung Wu

Book ID
113515523
Publisher
Elsevier Science
Year
2012
Tongue
English
Weight
667 KB
Volume
354
Category
Article
ISSN
0008-6215

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πŸ“œ SIMILAR VOLUMES

Hybrid molecular dynamics-quantum mechan
Hybrid molecular dynamics-quantum mechanics simulations of solute spectral properties in the condensed phase: Evaluation of simulation parameters
✍ Matthew C. Zwier; Justin M. Shorb; Brent P. Krueger πŸ“‚ Article πŸ“… 2007 πŸ› John Wiley and Sons 🌐 English βš– 369 KB

## Abstract We have explored the impact of a number of basic simulation parameters on the results of a recently developed hybrid molecular dynamics‐quantum mechanics (MD‐QM) method (Mercer et al., J Phys Chem B 1999, 103, 7720). The method utilizes MD simulations to explore the ground‐state configu