Density functional theory for transition metals and transition metal chemistry
CJ Cramer, DG Truhlar - Physical Chemistry Chemical Physics, 2009 - pubs.rsc.org
We introduce density functional theory and review recent progress in its application to
transition metal chemistry. Topics covered include local, meta, hybrid, hybrid meta, and …
transition metal chemistry. Topics covered include local, meta, hybrid, hybrid meta, and …
P450 Enzymes: Their Structure, Reactivity, and Selectivity Modeled by QM/MM Calculations
The introduction of oxygen into biochemical processes has brought about an evolutionary
leap in the history of life, whereby many organisms have evolved to use oxygen as part of …
leap in the history of life, whereby many organisms have evolved to use oxygen as part of …
Biotransformation of sulfamethoxazole by microalgae: Removal efficiency, pathways, and mechanisms
Recently, the biotransformation of sulfamethoxazole (SMX) by microalgae has attracted
increasing interest. In particular, cytochrome P450 (CYP450) has been suggested to be the …
increasing interest. In particular, cytochrome P450 (CYP450) has been suggested to be the …
Diversity of P450 enzymes in the biosynthesis of natural products
LM Podust, DH Sherman - Natural product reports, 2012 - pubs.rsc.org
Covering: 1985 to 2012 Diverse oxygenation patterns of natural products generated by
secondary metabolic pathways in microorganisms and plants are largely achieved through …
secondary metabolic pathways in microorganisms and plants are largely achieved through …
To rebound or dissociate? This is the mechanistic question in C–H hydroxylation by heme and nonheme metal–oxo complexes
Enzymatic reactions that involve C–H bond activation of alkanes by high-valent iron–oxo
species can be explained by the rebound mechanism (RM). Hydroxylation reactions of …
species can be explained by the rebound mechanism (RM). Hydroxylation reactions of …
Enzymatic chemistry of cyclopropane, epoxide, and aziridine biosynthesis
Cyclopropane, epoxide, and aziridine groups are three-membered ring structural elements
found in a wide variety of natural products, some of which are depicted in Figure 1. 1 The …
found in a wide variety of natural products, some of which are depicted in Figure 1. 1 The …
Nature of the Fe−O2 Bonding in Oxy-Myoglobin: Effect of the Protein
H Chen, M Ikeda-Saito, S Shaik - Journal of the American …, 2008 - ACS Publications
The nature of the Fe− O2 bonding in oxy-myoglobin was probed by theoretical
calculations:(a) QM/MM (hybrid quantum mechanical/molecular mechanical) calculations …
calculations:(a) QM/MM (hybrid quantum mechanical/molecular mechanical) calculations …
A valence bond modeling of trends in hydrogen abstraction barriers and transition states of hydroxylation reactions catalyzed by cytochrome P450 enzymes
The paper outlines the fundamental factors that govern the mechanisms of alkane
hydroxylation by cytochrome P450 and the corresponding barrier heights during the …
hydroxylation by cytochrome P450 and the corresponding barrier heights during the …
Selective C–H halogenation over hydroxylation by non-heme iron (IV)-oxo
Non-heme iron based halogenase enzymes promote selective halogenation of the sp3-C–H
bond through iron (IV)-oxo-halide active species. During halogenation, competitive …
bond through iron (IV)-oxo-halide active species. During halogenation, competitive …
The catalytic cycle of cytochrome P450: a fascinating choreography
We review molecular dynamic (MD) simulations of catalytic cycles for two typical cytochrome
P450 enzymes that oxidize organic molecules (substrates). The simulations show that P450 …
P450 enzymes that oxidize organic molecules (substrates). The simulations show that P450 …