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Am1 and pm3 transition structure for the hydride transfer. A model of reaction catalyzed by dihydrofolate reductase

✍ Scribed by J. Andrés; V.S. Safont; J.B.L. Martins; A. Beltrán; V. Moliner

Book ID
113258211
Publisher
Elsevier Science
Year
1995
Tongue
English
Weight
407 KB
Volume
330
Category
Article
ISSN
0166-1280

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📜 SIMILAR VOLUMES

On Transition Structures for Hydride Tra
On Transition Structures for Hydride Transfer Step: A Theoretical Study of the Reaction Catalyzed by Dihydrofolate Reductase Enzyme
✍ J. Andrés; V. Moliner; V.S. Safont; L.R. Domingo; M.T. Picher; J. Krechl 📂 Article 📅 1996 🏛 Elsevier Science 🌐 English ⚖ 177 KB

A theoretical study is presented of the catalytic mechanism of dihydrofolate reductase (DHFR) enzyme based upon the characterization of the transition structure (TS) for the hydride transfer step. Analytical gradients at AM1 and PM3 semiempirical levels have been used to characterize the saddle poin

Transition structure for the hydride tra
Transition structure for the hydride transfer reaction from formate anion to cyclopropenyl cation: a simple theoretical model for the reaction catalyzed by formate dehydrogenase
✍ O. Tapia; J. Andrés; R. Cardenas 📂 Article 📅 1992 🏛 Elsevier Science 🌐 English ⚖ 511 KB

The transition structure (TS) for the reaction of formate anion with the hydride acceptor cyclopropenyl cation (CP' ) has been calculated with analytical gradients at an ab initio MO SCF level. The saddle point characterizing the reaction in vacuum was calculated with two basis sets: an extended (9s