Structure and function of haemoglobins
DA Gell - Blood Cells, Molecules, and Diseases, 2018 - Elsevier
Haemoglobin (Hb) is widely known as the iron-containing protein in blood that is essential
for O 2 transport in mammals. Less widely recognised is that erythrocyte Hb belongs to a …
for O 2 transport in mammals. Less widely recognised is that erythrocyte Hb belongs to a …
Structure and chemistry of cytochrome P450
The title to a seminar presentation by IC Gunsalus in 1973 was “Oxygen: An essential toxin”,
referring to the complex role that atmospheric dioxygen has in biology. The relatively simple …
referring to the complex role that atmospheric dioxygen has in biology. The relatively simple …
Theoretical perspective on the structure and mechanism of cytochrome P450 enzymes
Cytochrome P450 is one of the most versatile enzymes in nature. 1 It uses dioxygen and two
reducing equivalents to catalyze a great variety of stereospecific and regioselective oxygen …
reducing equivalents to catalyze a great variety of stereospecific and regioselective oxygen …
Combining the complete active space self-consistent field method and the full configuration interaction quantum Monte Carlo within a super-CI framework, with …
A novel stochastic Complete Active Space Self-Consistent Field (CASSCF) method has
been developed and implemented in the Molcas software package. A two-step procedure is …
been developed and implemented in the Molcas software package. A two-step procedure is …
Theoretical study of spin crossover in 30 iron complexes
KP Kepp - Inorganic Chemistry, 2016 - ACS Publications
Iron complexes are important spin crossover (SCO) systems with vital roles in oxidative
metabolism and promising technological potential. The SCO tendency depends on the free …
metabolism and promising technological potential. The SCO tendency depends on the free …
Copper metal organic framework as natural oxidase mimic for effective killing of Gram-negative and Gram-positive bacteria
Z Mao, J Chen, Y Wang, J **a, Y Zhang, W Zhang… - Nanoscale, 2022 - pubs.rsc.org
Nanozymes have been widely studied as substitutes for natural enzymes. However, the
delicacy of their structures and their unclear catalytic sites make it difficult to maintain their …
delicacy of their structures and their unclear catalytic sites make it difficult to maintain their …
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 …
Catalytic Properties of Transition Metal–N4 Moieties in Graphene for the Oxygen Reduction Reaction: Evidence of Spin-Dependent Mechanisms
W Orellana - The Journal of Physical Chemistry C, 2013 - ACS Publications
The O2 dissociation after the chemisorption on the metal center of M–N4 moieties in
graphene (with M= Mn, Fe, and Co) is addressed by density functional theory calculations …
graphene (with M= Mn, Fe, and Co) is addressed by density functional theory calculations …
Consistent descriptions of metal–ligand bonds and spin-crossover in inorganic chemistry
KP Kepp - Coordination Chemistry Reviews, 2013 - Elsevier
Density functional theory (DFT) is today the unchallenged tool for routinely obtaining
molecular information on chemical stability, reactivity, and electronic structure across the …
molecular information on chemical stability, reactivity, and electronic structure across the …
Live-cell imaging of physiologically relevant metal ions using genetically encoded FRET-based probes
Essential biochemical reactions and processes within living organisms are coupled to
subcellular fluctuations of metal ions. Disturbances in cellular metal ion homeostasis are …
subcellular fluctuations of metal ions. Disturbances in cellular metal ion homeostasis are …