Lessons on O2 and NO bonding to heme from ab initio multireference/multiconfiguration and DFT calculations (Q39775669)

14 September 2017

title

Lessons on O2 and NO bonding to heme from ab initio multireference/multiconfiguration and DFT calculations (English)

1 reference

14 September 2017

Sason Shaik

1

1 reference

14 September 2017

Hui Chen

series ordinal

2

1 reference

14 September 2017

publication date

4 March 2011

1 reference

Journal of Biological Inorganic Chemistry

14 September 2017

published in

1 reference

14 September 2017

volume

16

1 reference

14 September 2017

issue

6

1 reference

14 September 2017

page(s)

841-855

1 reference

QM/MM methods for biomolecular systems

14 September 2017

cites work

1 reference

https://api.crossref.org/works/10.1007%2FS00775-011-0763-1

P450 enzymes: their structure, reactivity, and selectivity-modeled by QM/MM calculations

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00775-011-0763-1

Theoretical bioinorganic chemistry: the electronic structure makes a difference

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00775-011-0763-1

Combined quantum and molecular mechanics calculations on metalloproteins.

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00775-011-0763-1

Ab initio quantum chemical and mixed quantum mechanics/molecular mechanics (QM/MM) methods for studying enzymatic catalysis

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00775-011-0763-1

Free energies of chemical reactions in solution and in enzymes with ab initio quantum mechanics/molecular mechanics methods

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00775-011-0763-1

Nature of the Fe-O2 bonding in oxy-myoglobin: effect of the protein

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00775-011-0763-1

Multiple Low-Lying States for Compound I of P450cam and Chloroperoxidase Revealed from Multireference Ab Initio QM/MM Calculations

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00775-011-0763-1

Binding of CO, NO, and O2 to heme by density functional and multireference ab initio calculations.

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00775-011-0763-1

Mechanisms of ligand discrimination by heme proteins

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00775-011-0763-1

Semiempirical GGA-type density functional constructed with a long-range dispersion correction.

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00775-011-0763-1

Density functional theory for transition metals and transition metal chemistry

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00775-011-0763-1

Electronic structure and dynamics of nitrosyl porphyrins

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00775-011-0763-1

Electronic structure of heme-nitrosyls and its significance for nitric oxide reactivity, sensing, transport, and toxicity in biological systems

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00775-011-0763-1

A Three-Dimensional Model of the Myoglobin Molecule Obtained by X-Ray Analysis

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00775-011-0763-1

Structure of haemoglobin: a three-dimensional Fourier synthesis at 5.5-A. resolution, obtained by X-ray analysis

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00775-011-0763-1

The Magnetic Properties and Structure of Hemoglobin, Oxyhemoglobin and Carbonmonoxyhemoglobin

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00775-011-0763-1

Structure of an Iron(II) Dioxygen Complex; A Model for Oxygen Carrying Hemeproteins

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00775-011-0763-1

Structure and refinement of oxymyoglobin at 1.6 A resolution

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00775-011-0763-1

Neutron diffraction reveals oxygen–histidine hydrogen bond in oxymyoglobin

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00775-011-0763-1

Structure of human oxyhaemoglobin at 2.1 A resolution

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00775-011-0763-1

"Increased-valence" formulas for the iron-ligand bonding of some ferrohaemoglobin compounds.

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00775-011-0763-1

Ozone model for bonding of an O2 to heme in oxyhemoglobin

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00775-011-0763-1

Molecular description of dioxygen bonding in hemoglobin

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00775-011-0763-1

Semiempirical calculations of model oxyheme: Variation of calculated electromagnetic properties with electronic configuration and oxygen geometry

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00775-011-0763-1

Structural characterization of the fleeting ferric peroxo species in myoglobin: experiment and theory

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00775-011-0763-1

How O2 binds to heme: reasons for rapid binding and spin inversion

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00775-011-0763-1

Spin-dependent mechanism for diatomic ligand binding to heme

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00775-011-0763-1

On the reversible O2 binding of the Fe-porphyrin complex.

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00775-011-0763-1

A theoretical study on the binding of O(2), NO and CO to heme proteins

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00775-011-0763-1

Crystal structures of myoglobin-ligand complexes at near-atomic resolution

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00775-011-0763-1

The role of the distal histidine in myoglobin and haemoglobin.

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00775-011-0763-1

Ligand binding to synthetic mutant myoglobin (His-E7----Gly): role of the distal histidine

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00775-011-0763-1

Heme-Containing Oxygenases

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00775-011-0763-1

Structure and chemistry of cytochrome P450.

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00775-011-0763-1

Mechanism of free-radical generation by nitric oxide synthase

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00775-011-0763-1

Autocatalytic radical reactions in physiological prosthetic heme modification

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00775-011-0763-1

Structure and catalytic mechanism of heme oxygenase.

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00775-011-0763-1

Heme oxygenase reveals its strategy for catalyzing three successive oxygenation reactions

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00775-011-0763-1

Structure and quantum chemical characterization of chloroperoxidase compound 0, a common reaction intermediate of diverse heme enzymes

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00775-011-0763-1

Chemistry of nitric oxide relevant to biology

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00775-011-0763-1

Metalloporphyrin−NO Bonding: Building Bridges with Organometallic Chemistry

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00775-011-0763-1

DFT calculations on the spin-crossover complex Fe(salen)(NO): a quest for the best functional

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00775-011-0763-1

Transition metal spin state energetics and noninnocent systems: challenges for DFT in the bioinorganic arena

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00775-011-0763-1

Not Innocent: Verdict from Ab Initio Multiconfigurational Second-Order Perturbation Theory on the Electronic Structure of Chloroiron Corrole

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00775-011-0763-1

The iron–oxygen bond in human oxyhaemoglobin

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00775-011-0763-1

Nature of the Iron–Oxygen Bond in Oxyhæmoglobin

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00775-011-0763-1

Nature of the Iron–Oxygen Bond in Oxyhæmoglobin

21 January 2018

2 references

https://api.crossref.org/works/10.1007%2FS00775-011-0763-1

21 January 2018

12 December 2020

Exchange-enhanced reactivity in bond activation by metal-oxo enzymes and synthetic reagents

1 reference

12 December 2020

Electronic structure and electric field gradients in oxyhemoglobin and -cytochrome P-450 model compounds

1 reference

12 December 2020

S K-edge X-ray absorption spectroscopy and density functional theory studies of high and low spin {FeNO}7 thiolate complexes: exchange stabilization of electron delocalization in {FeNO}7 and {FeO2}8.

1 reference

12 December 2020

The mechanism for the reversible oxygen addition to heme. A theoretical CASPT2 study

1 reference

12 December 2020

On the significance of hydrogen bonds for the discrimination between CO and O2 by myoglobin

1 reference

12 December 2020

The effects of amino acid substitution at position E7 (residue 64) on the kinetics of ligand binding to sperm whale myoglobin.

1 reference

12 December 2020

Picket fence porphyrins. Synthetic models for oxygen binding hemoproteins

1 reference

12 December 2020

Multireference and multiconfiguration ab initio methods in heme-related systems: what have we learned so far?

1 reference

12 December 2020

Mössbauer effect in some haemoglobin compounds

1 reference

12 December 2020

Nature of the iron-oxygen bond in oxyhemoglobin

1 reference

12 December 2020

Preface for the Inorganic Chemistry Forum: The Coordination Chemistry of Nitric Oxide and Its Significance for Metabolism, Signaling, and Toxicity in Biology

1 reference

12 December 2020

The interpretation of some chemical properties of hemoglobin in terms of its molecular structure

1 reference

12 December 2020

Electronic structure of selected FeNO7 complexes in heme and non-heme architectures: a density functional and multireference ab initio study

1 reference

12 December 2020

Discrimination between oxygen and carbon monoxide and inhibition of autooxidation by myoglobin. Site-directed mutagenesis of the distal histidine

1 reference

12 December 2020

O2-binding to heme: electronic structure and spectrum of oxyheme, studied by multiconfigurational methods

1 reference

12 December 2020

Significant van der Waals Effects in Transition Metal Complexes

1 reference

12 December 2020

The performance of hybrid DFT for mechanisms involving transition metal complexes in enzymes

1 reference

12 December 2020

Spin-Forbidden Ligand Binding to the Ferrous−Heme Group: Ab Initio and DFT Studies

1 reference

12 December 2020

Structure of oxymyoglobin

1 reference

12 December 2020

NO Bonding to Heme Groups: DFT and Correlated ab Initio Calculations

1 reference

12 December 2020

10.1007/S00775-011-0763-1

Identifiers

DOI

1 reference

14 September 2017

1 reference