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Ab initio Methods in the Study of Reaction Mechanisms—Their Role and Perspectives in Medicinal Chemistry

✍ Scribed by Mikael Peraekylae


Publisher
John Wiley and Sons
Year
2004
Weight
49 KB
Volume
35
Category
Article
ISSN
0931-7597

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Ab initio and density functional theory
✍ Ching-Han Hu; Tore Brinck; Karl Hult 📂 Article 📅 1998 🏛 John Wiley and Sons 🌐 English ⚖ 396 KB 👁 2 views

We present results from ab initio and density functional theory studies of the mechanism for serine hydrolase catalyzed ester hydrolysis. A model system containing both the catalytic triad and the oxyanion hole was studied. The catalytic triad was represented by formate anion, imidazole, and methano