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Theoretical studies of hydride transfer reactivity: transition structures and the origin of chemical reaction barriers

✍ Scribed by Ian H. Williams; Ann E. Pain

Book ID
113257320
Publisher
Elsevier Science
Year
1991
Tongue
English
Weight
590 KB
Volume
230
Category
Article
ISSN
0166-1280

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πŸ“œ 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. AndrΓ©s; V. Moliner; V.S. Safont; L.R. Domingo; M.T. Picher; J. Krechl πŸ“‚ Article πŸ“… 1996 πŸ› Elsevier Science 🌐 English βš– 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