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A Combined Quantum Mechanical and Molecular Mechanical Study of the Reaction Mechanism and α-Amino Acidity in Alanine Racemase

✍ Scribed by Major, Dan Thomas; Gao, Jiali

Book ID
125549859
Publisher
American Chemical Society
Year
2006
Tongue
English
Weight
325 KB
Volume
128
Category
Article
ISSN
0002-7863

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Combined molecular mechanical and quantu
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✍ Haiyan Liu; Yunyu Shi 📂 Article 📅 1994 🏛 John Wiley and Sons 🌐 English ⚖ 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