Themed collection Quantum Bio-Inorganic Chemistry

Transition metals play crucial roles in many proteins. Historically, density functional theory has dominated this field, but recent advancements have now made multiconfigurational wave functions accessible. We discuss these recent advancements.

Ruthenium(II) polypyridyl complexes are attractive binders to DNA.

An electronic and magnetic structure analysis of an iron(III) porphyrin chloride complex in the absence and presence of a graphene layer was carried out by integrating molecular and periodic DFT approaches.

Why does binding of dioxygen (O₂) to metal centers, the initial step of O₂ storage, transportation, and activation, almost inevitably induce metal-to-O₂ single-electron transfer and generate superoxo (O₂⁻˙) species, instead of genuine O⁰₂ adducts?

A refined protocol for scalar relativistic quantum chemical calculations of Mössbauer spectroscopic parameters is developed on the basis of a new and chemically complete reference set of iron compounds.

A comprehensive computational study on the underlying reactivity of iron tetra-NHC complexes for C₂ + N₁ aziridination catalysis is presented.

Cyclometalated complexes of Ir(III) and phenyl-1H-pyrazole derivatives with N^N auxiliary ligands have been synthesised and fully characterised physicochemically. The resulting complexes exhibit interesting luminescence and are highly potent cytotoxic.

Extension of the DFT-D3 and -D4 London dispersion corrections to francium, radium, and the full actinides series, with minimal modifications to the existing parameterization strategy.

Zn(II) hydrazone complexes: combining computational chemistry and biological activity.

The semi-empirical quantum chemical exploration of the conformational space of ligand-receptor complexes followed by systematic QM refinement of poses leads to Gibbs energies of binding with thermochemical accuracy.

QMMM-MD dipole partitioning and dipole correlation fourier transform for Mn₄Ca cluster vibrations assignment in metastable stetes of Kok–Joliot’s cycle.

This study explores the electronic structure of Co, Fe, and Mn phthalocyanines and their fluorinated counterparts. Their metal L-edge and ligand (N,F) K-edge X-ray absorption spectra (XAS) are simulated in an angle-resolved manner.

SAM enzymes harness inherent HAA activity of 5′dAdo˙ via in situ formation of the radical and by hindering its self-decay reactions.

This work reports a computationally efficient approach for reliable modeling of complex electronic structures based on [Cu₂O₂]²⁺ moieties.

The reactivity of laccases towards non-phenolic polycyclic aromatic hydrocarbons remains unclear. Using molecular modelling the oxidation of anthracene and benzo[a]pyrene by Trametes versicolor fungal laccase is investigated.

The nature of the polyoxometalate (POM) and coordinating subunit (CSU) modulate the stability of the POM-CSU hybrid and the DNA binding.

In this work, we use modern electronic structure methods to model the catalytic mechanism of different variants of the molybdenum cofactor (Moco).

With QM/MM calculations we study whether dissociation of the S2B sulfide ligand from one of its two coordinating Fe ions may affect later parts of the reaction mechanism of nitrogenase.

The d-orbital-only, implicit-bonding picture of LFT applies equally well to organometallic and coordination compounds: one concept to rule them all?

Which DFT methods can most reliably predict the observed spin state in iron porphyrins with thermodynamics and crystal packing included?

A new approach to overcoming the problem of infected bone defects has been developed by combining three components: bioactive glass, a Cu-based MOF, and AgNPs. Ag@Cu-MOF@BG exhibits antibacterial properties while being bioactive and biocompatible.

Using molecular dynamics, machine learning, and density functional theory calculations we make predictions on engineered cytochrome P450 structures and their product distributions.

The study of four Cd(II) complexes with 5-methyl-4-imidazolecarboxaldehyde and different anions (Cl⁻, Br⁻, I⁻ and PF₆⁻) using experimental and computational methods including interaction with DNA using the switchSense technique was carried out.

This work investigates the signalling mechanism found in human CBS. Quantum chemical calculations give an atomistic insight into gas binding to heme, and molecular dynamics simulations show the allosteric signalling pathway initiated by gas binding.

Modern theoretical analysis (GFN2-xTB/ALPB) was used to determine the complexing properties towards Cu(II) ions of the antimicrobial peptide called KR-12 and the most probable ways of coordinating Cu(II) ions with this peptide were proposed.

Exploration of anchor atoms in Fe-nitrogenase catalysts demonstrates superior N₂ reduction with Lewis acidic atoms (B, Al, Ga), particularly boron, over Lewis basic counterparts (N, P).

The copper enzymes lytic polysaccharide monooxygenases (LPMOs) oxidatively cleave strong C–H bonds in recalcitrant polysaccharide substrates. Based on crystal structures, we analyse the roles of the priming reduction, substrate and H₂O₂ binding.