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Nonperfect Synchronization of Reaction Center Rehybridization in the Transition State of the Hydride Transfer Catalyzed by Dihydrofolate Reductase

✍ Scribed by Pu, Jingzhi; Ma, Shuhua; Garcia-Viloca, Mireia; Gao, Jiali; Truhlar, Donald G.; Kohen, Amnon


Book ID
121299347
Publisher
American Chemical Society
Year
2005
Tongue
English
Weight
170 KB
Volume
127
Category
Article
ISSN
0002-7863

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On Transition Structures for Hydride Tra
✍ 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