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1.
Energy-entropy method using multiscale cell correlation to calculate binding free energies in the SAMPL8 host-guest challenge.
J Comput Aided Mol Des
; 35(8): 911-921, 2021 08.
Artículo
en Inglés
| MEDLINE | ID: mdl-34264476
2.
Two-state reactivity mechanisms of hydroxylation and epoxidation by cytochrome P-450 revealed by theory.
Curr Opin Chem Biol
; 6(5): 556-67, 2002 Oct.
Artículo
en Inglés
| MEDLINE | ID: mdl-12413538
3.
The 'push' effect of the thiolate ligand in cytochrome P450: a theoretical gauging.
J Inorg Biochem
; 91(4): 554-67, 2002 Sep 20.
Artículo
en Inglés
| MEDLINE | ID: mdl-12237222
4.
Chameleon States: High-Valent Metal-Oxo Species of Cytochrome P450 and Its Ruthenium Analogue.
Angew Chem Int Ed Engl
; 40(15): 2874-2878, 2001 Aug 03.
Artículo
en Inglés
| MEDLINE | ID: mdl-29711990
5.
Computer-generated high-valent iron--oxo and manganese--oxo species with polyoxometalate ligands: how do they compare with the iron--oxo active species of heme enzymes?
Angew Chem Int Ed Engl
; 43(42): 5661-5, 2004 Oct 25.
Artículo
en Inglés
| MEDLINE | ID: mdl-15495193
6.
Hydrogen bonding modulates the selectivity of enzymatic oxidation by P450: chameleon oxidant behavior by compound I.
Angew Chem Int Ed Engl
; 41(11): 1947-51, 2002 Jun 03.
Artículo
en Inglés
| MEDLINE | ID: mdl-19750642
7.
Chameleon States: High-Valent Metal-Oxo Species of Cytochrome P450 and Its Ruthenium Analogue The research in HU was sponsored by the Binational German Israeli Foundation (GIF) and by the Israeli Ministry of Science, Culture and Sport. Partial support by the US National Science Foundation (CHE-9814301) to J.T.G. is acknowledged. F.O. thanks the EU for a Marie Curie Fellowship.
Angew Chem Int Ed Engl
; 40(15): 2874-2878, 2001 Aug 03.
Artículo
en Inglés
| MEDLINE | ID: mdl-11500894
8.
Chameleon States: High-Valent Metal-Oxo Species of Cytochrome P450 and Its Ruthenium Analogue The research in HU was sponsored by the Binational German Israeli Foundation (GIF) and by the Israeli Ministry of Science, Culture and Sport. Partial support by the US National Science Foundation (CHE-9814301) to J.T.G. is acknowledged. F.O. thanks the EU for a Marie Curie Fellowship.
Angew Chem Int Ed Engl
; 40(19): 3503, 2001 Oct 01.
Artículo
en Inglés
| MEDLINE | ID: mdl-11592182
9.
Theory favors a stepwise mechanism of porphyrin degradation by a ferric hydroperoxide model of the active species of heme oxygenase.
J Am Chem Soc
; 127(22): 8204-13, 2005 Jun 08.
Artículo
en Inglés
| MEDLINE | ID: mdl-15926850
10.
One oxidant, many pathways: a theoretical perspective of monooxygenation mechanisms by cytochrome P450 enzymes.
J Biol Inorg Chem
; 9(6): 661-8, 2004 Sep.
Artículo
en Inglés
| MEDLINE | ID: mdl-15365903
11.
Can a single oxidant with two spin states masquerade as two different oxidants? A study of the sulfoxidation mechanism by cytochrome p450.
J Am Chem Soc
; 125(29): 8698-9, 2003 Jul 23.
Artículo
en Inglés
| MEDLINE | ID: mdl-12862444
12.
Oxygen economy of cytochrome P450: what is the origin of the mixed functionality as a dehydrogenase-oxidase enzyme compared with its normal function?
J Am Chem Soc
; 126(16): 5072-3, 2004 Apr 28.
Artículo
en Inglés
| MEDLINE | ID: mdl-15099082
13.
How does product isotope effect prove the operation of a two-state "rebound" mechanism in C-H hydroxylation by cytochrome P450?
J Am Chem Soc
; 125(43): 13024-5, 2003 Oct 29.
Artículo
en Inglés
| MEDLINE | ID: mdl-14570465
14.
Fluorinated alcohols enable olefin epoxidation by H2O2: template catalysis.
J Org Chem
; 68(7): 2903-12, 2003 Apr 04.
Artículo
en Inglés
| MEDLINE | ID: mdl-12662068
15.
Radical clock substrates, their C-H hydroxylation mechanism by cytochrome P450, and other reactivity patterns: what does theory reveal about the clocks' behavior?
J Am Chem Soc
; 126(6): 1907-20, 2004 Feb 18.
Artículo
en Inglés
| MEDLINE | ID: mdl-14871124
16.
Electrophilic aromatic chlorination and haloperoxidation of chloride catalyzed by polyfluorinated alcohols: a new manifestation of template catalysis.
J Am Chem Soc
; 125(40): 12116-7, 2003 Oct 08.
Artículo
en Inglés
| MEDLINE | ID: mdl-14518997
17.
Theoretical perspective on the structure and mechanism of cytochrome P450 enzymes.
Chem Rev
; 105(6): 2279-328, 2005 Jun.
Artículo
en Inglés
| MEDLINE | ID: mdl-15941215
18.
Mechanism of oxidation reactions catalyzed by cytochrome p450 enzymes.
Chem Rev
; 104(9): 3947-80, 2004 Sep.
Artículo
en Inglés
| MEDLINE | ID: mdl-15352783
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