Spectroscopy in complex environments from QM–MM simulations
The applications of multiscale quantum–classical (QM–MM) approaches have shown an
extraordinary expansion and diversification in the last couple of decades. A great proportion …
extraordinary expansion and diversification in the last couple of decades. A great proportion …
Structure and bonding in heme–nitrosyl complexes and implications for biology
N Lehnert, WR Scheidt, MW Wolf - Nitrosyl complexes in inorganic …, 2014 - Springer
This review summarizes our current understanding of the geometric and electronic
structures of ferrous and ferric heme–nitrosyls, which are of key importance for the biological …
structures of ferrous and ferric heme–nitrosyls, which are of key importance for the biological …
Electronic Structure and Biologically Relevant Reactivity of Low-Spin {FeNO}8 Porphyrin Model Complexes: New Insight from a Bis-Picket Fence Porphyrin
Because of HNO's emerging role as an important effector molecule in biology, there is great
current interest in the coordination chemistry of HNO and its deprotonated form, the nitroxyl …
current interest in the coordination chemistry of HNO and its deprotonated form, the nitroxyl …
Oxidation of methane by an N-bridged high-valent diiron–oxo species: electronic structure implications on the reactivity
High-valent iron–oxo species are key intermediates in C–H bond activation of several
substrates including alkanes. The biomimic heme and non-heme mononuclear Fe (IV) O …
substrates including alkanes. The biomimic heme and non-heme mononuclear Fe (IV) O …
Axial vs. Equatorial Ligand Rivalry in Controlling the Reactivity of Iron (IV)‐Oxo Species: Single‐State vs. Two‐State Reactivity
High‐valent iron‐oxo species are known for their very high reactivity, and this aspect has
been studied in detail over the years. The role of axial ligands in fine‐tuning the reactivity of …
been studied in detail over the years. The role of axial ligands in fine‐tuning the reactivity of …
ENDOR spectroscopy and DFT calculations: evidence for the hydrogen-bond network within α2 in the PCET of E. coli ribonucleotide reductase
T Argirević, C Riplinger, JA Stubbe… - Journal of the …, 2012 - ACS Publications
Escherichia coli class I ribonucleotide reductase (RNR) catalyzes the conversion of
nucleotides to deoxynucleotides and is composed of two subunits: α2 and β2. β2 contains a …
nucleotides to deoxynucleotides and is composed of two subunits: α2 and β2. β2 contains a …
Spectroscopic and computational study of a nonheme iron nitrosyl center in a biosynthetic model of nitric oxide reductase
S Chakraborty, J Reed, M Ross, MJ Nilges… - Angewandte …, 2014 - Wiley Online Library
A major barrier to understanding the mechanism of nitric oxide reductases (NORs) is the
lack of a selective probe of NO binding to the nonheme FeB center. By replacing the heme in …
lack of a selective probe of NO binding to the nonheme FeB center. By replacing the heme in …
Unprecedented copper (II) complex with a topoquinone-like moiety as a structural and functional mimic for copper amine oxidase: role of copper (II) in the genesis and …
Copper amine oxidase (CAO), consisting of the topoquinone (TPQ) cofactor, catalyzes the
oxidation of primary amines to aldehyde. We have successfully addressed this issue through …
oxidation of primary amines to aldehyde. We have successfully addressed this issue through …
Naked Five-Coordinate FeIII(NO) Porphyrin Complexes: Vibrational and Reactivity Features
F Lanucara, B Chiavarino, ME Crestoni… - Inorganic …, 2011 - ACS Publications
Model ferric heme nitrosyl complexes,[Fe (TPP)(NO)]+ and [Fe (TPFPP)(NO)]+, where TPP is
the dianion of 5, 10, 15, 20-tetrakis-phenyl-porphyrin and TPFPP is the dianion of 5, 10, 15 …
the dianion of 5, 10, 15, 20-tetrakis-phenyl-porphyrin and TPFPP is the dianion of 5, 10, 15 …
The reaction mechanism of cytochrome P450 NO reductase: A detailed quantum mechanics/molecular mechanics study
C Riplinger, F Neese - ChemPhysChem, 2011 - Wiley Online Library
Abstract A detailed QM/MM study on the reaction mechanism of Cytochrome P450 NO
reductase is reported. Two reaction pathways connecting the two well‐characterized …
reductase is reported. Two reaction pathways connecting the two well‐characterized …