Listar por autoría "3fcde878-c690-4df8-ab60-e7f4f82f2b77"
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Joint Use of Bonding Evolution Theory and QM/MM Hybrid Method for Understanding the Hydrogen Abstraction Mechanism via Cytochrome P450 Aromatase
Viciano Gonzalo, Ignacio; González Navarrete, Patricio; Andres, Juan; Martí Forés, Sergio Copyright © 2015 American Chemical Society (2015-02)Bonding evolution theory (BET), as a combination of the electron localization function (ELF) and Thom’s catastrophe theory (CT), has been coupled with quantum mechanics/molecular mechanics (QM/MM) method in order to study ... -
New insight into the electronic structure of iron(IV)-oxo porphyrin compound I. A quantum chemical topological analysis
Viciano Gonzalo, Ignacio; Berski, Slawomir; Martí Forés, Sergio; Andres, Juan John Wiley & Sons (2013-02)The electronic structure of iron-oxo porphyrin π-cation radical complex Por·+FeIV[DOUBLE BOND]O (S[BOND]H) has been studied for doublet and quartet electronic states by means of two methods of the quantum chemical topology ... -
QM/MM modeling of the hydroxylation of the androstenedione substrate catalyzed by cytochrome P450 aromatase (CYP19A1)
Viciano Gonzalo, Ignacio; Castillo, Raquel; Martí Forés, Sergio Wiley (2015-09)CYP19A1 aromatase is a member of the Cytochrome P450 family of hemeproteins, and is the enzyme responsible for the final step of the androgens conversion into the corresponding estrogens, via a three-step oxidative process. ... -
Theoretical Study of the Mechanism of Exemestane Hydroxylation Catalyzed by Human Aromatase Enzyme
Viciano Gonzalo, Ignacio; Martí Forés, Sergio ACS (2016-03)Human aromatase (CYP19A1) aromatizes the androgens to form estrogens via a three-step oxidative process. The estrogens are necessary in humans, mainly in women, because of the role they play in sexual and reproductive ...