Perspective: multi-configurational methods in 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.
Towards reliable and efficient modeling of [Cu2O2]2+-based compound electronic structures with the partially fixed reference space protocols
Paper
Ligand field theory, Pauli shields and ultra-covalency in organometallic chemistry
The d-orbital-only, implicit-bonding picture of LFT applies equally well to organometallic and coordination compounds: one concept to rule them all?
Predicting spin states of iron porphyrins with DFT methods including crystal packing effects and thermodynamic corrections
Which DFT methods can most reliably predict the observed spin state in iron porphyrins with thermodynamics and crystal packing included?
Delving into the catalytic mechanism of molybdenum cofactors: a novel coupled cluster study
In this work, we use modern electronic structure methods to model the catalytic mechanism of different variants of the molybdenum cofactor (Moco).
A new MOF@bioactive glass composite reinforced with silver nanoparticles – a new approach to designing antibacterial biomaterials
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.
Paper
Machine learning-aided engineering of a cytochrome P450 for optimal bioconversion of lignin fragments
Using molecular dynamics, machine learning, and density functional theory calculations we make predictions on engineered cytochrome P450 structures and their product distributions.
Paper
Putative reaction mechanism of nitrogenase with a half-dissociated S2B ligand
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.
Exploring novel Cd(II) complexes with 5-methyl-4-imidazolecarboxaldehyde: synthesis, structure, computational insights, and affinity to DNA through switchSense methodology
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.
Paper
Gaseous inhibition of the transsulfuration pathway by cystathionine β-synthase
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.
Application of a modern theoretical approach to the study of the interaction of KR-12 peptides derived from human cathelicidins with Cu(II) ions
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.
The effect of ionic versus covalent functionalization of polyoxometalate hybrid materials with coordinating subunits on their stability and interaction with DNA
The nature of the polyoxometalate (POM) and coordinating subunit (CSU) modulate the stability of the POM-CSU hybrid and the DNA binding.
Role of Lewis acid/base anchor atoms in catalyst regeneration: a comprehensive study on biomimetic EP3Fe nitrogenases
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).
A frontier-orbital view of the initial steps of lytic polysaccharide monooxygenase reactions
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.
About this collection
Bioinorganic chemistry focuses on the interactions of metals with organic species, particularly on metalloenzymes and biomimetic compounds. Quantum chemistry plays a prominent role here by first providing a deeper understanding of the structure and reactivity of naturally occurring metalloenzymes, allowing for knowledge-driven biomimetics construction.
This themed collection published across Physical Chemistry Chemical Physics (PCCP) and Dalton Transactions brings together work on quantum bioinorganic chemistry, covering theoretical methods, novel applications, and combined computational/experimental approaches.
Guest Edited by: Marcel Swart (University of Girona), Adam Kubas (Institute of Physical Chemistry, Polish Academy of Sciences) and Ragnar Björnsson (University Grenoble Alpes, CNRS, CEA, IRIG, Laboratoire de Chimie et Biologie des Métaux)