Zobrazeno 1 - 10 of 10 pro vyhledávání: '"Sharon E. Worthington"'
1
An MD/QM Study of the Chorismate Mutase-Catalyzed Claisen Rearrangement Reaction
Autor: and Adrian E. Roitberg, Sharon E. Worthington, Morris Krauss
Publikováno v: The Journal of Physical Chemistry B. 105:7087-7095
The reaction path for the rearrangement of chorismate to prephenate, catalyzed by chorismate mutase, has been calculated with ab initio quantum chemistry. The calculation of the reaction path is initiated from two catalytically competent conformation
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::f67f5b725f5f7fa6d63c4ea3342c4721
https://doi.org/10.1021/jp010227w
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2
The Electronic Spectrum of the Prephenate Dianion. An Experimental and Theoretical (MD/QM) Comparison
Autor: Morris Krauss, Sharon E. Worthington, Marcia J. Holden, Martin P. Mayhew, Adrian E. Roitberg
Publikováno v: Journal of the American Chemical Society. 122:7312-7316
Prephenate is the product of a Claisen rearrangement of chorismate. The enzyme chorismate mutase (CM from B. subtilis) accelerates the reaction by a factor of 106. The standard method for quantifyi...
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::220053074d93816c6110768c9a68735d
https://doi.org/10.1021/ja9945358
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3
Monoaza-analogs † of trimethylenemethane. Isoelectronic similarities and differences
Autor: Christopher J. Cramer, Sharon E. Worthington, Jiabo Li
Publikováno v: Journal of the Chemical Society, Perkin Transactions 2. :1045-1052
Calculations employing multireference second-order perturbation theory and density functional theory have been carried out for a series of monoaza-analogs of trimethylenemethane (TMM). Trimethyleneammonium is predicted to have multiplet splittings ve
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::7673805319265d97acb3b7af52c2efd0
https://doi.org/10.1039/a706267b
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6
Full valence complete active space SCF, multireference CI, and density functional calculations of 1A1—3B1 singlet—triplet gaps for the valence-isoelectronic series BH-2, CH2, NH+2, AlH-2, SiH2, PH+2, GaH-2, GeH2, and AsH+2
Autor: Christopher J. Cramer, Sharon E. Worthington, Frederic J. Dulles, Joey W. Storer
Publikováno v: Chemical Physics Letters. 218:387-394
MRCISD(Q)/CASSCF calculations have been performed for the title dihydrides. The agreement with available experimental data is quite good for the 1 A 1 - 3 B 1 singlet—triplet (S—T) energy gaps, as is agreement with other calculations of similar q
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::6aa2c83f7949101e2365b92775f7bac0
https://doi.org/10.1016/0009-2614(94)00030-1
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7
The Claisen Rearrangement of an Unusual Substrate in Chorismate Mutase
Autor: Morris Krauss, Sharon E. Worthington
Publikováno v: The Journal of Physical Chemistry B. 105:7096-7098
The calculated reaction path for an unusual substrate of chorismate mutase (Bacillus subtilis) is found to be completely comparable to that of the native chorismate. In the unusual substrate, the c...
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::fda6bc96cde98b82cb049e10486d691c
https://doi.org/10.1021/jp010228o
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8
Effective fragment potentials and the enzyme active site
Autor: Sharon E. Worthington, Morris Krauss
Publikováno v: Computerschemistry. 24(3-4)
Optimization of the binding conformation of a substrate in an enzyme active site using ab initio quantum chemistry methods are intractable since the active site comprises several hundred atoms. However, the active site can be decomposed into an activ
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6ca7fabce5a960a9067e769a20514ae8
https://pubmed.ncbi.nlm.nih.gov/10815997
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