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Reaction Mechanism of Chorismate Mutase Studied by the Combined Potentials of Quantum Mechanics and Molecular Mechanics

โœ Scribed by Lee, Yong S.; Worthington, Sharon E.; Krauss, Morris; Brooks, Bernard R.


Book ID
127112801
Publisher
American Chemical Society
Year
2002
Tongue
English
Weight
132 KB
Volume
106
Category
Article
ISSN
0022-3654

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Combined molecular mechanical and quantu
โœ Haiyan Liu; Yunyu Shi ๐Ÿ“‚ Article ๐Ÿ“… 1994 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 658 KB

The procedure of combined semiempirical quantum mechanical (AM11 and molecular mechanical potential7 was used to study the nucleophilic addition of hydroxide to formaldehyde in solution. The gas phase AM1 potential surface is approximately 26 kcal/mol more exothermic than the corresponding ab initio