We report DFT, semi-empirical and molecular mechanics calculations on the binding of Cu(II) to tetrapeptide DAHK, testing ability each predict coordination mode, conformation electronic spectra. • Testing computational models for predicting DAHK. LFMM generates accurate geometry but DFT required energy. Semi-empirical methods wrongly 3N2O coordination. Ligand Field Molecular Mechanics (LFMM), D...

Measurements of the proton NMR paramagnetic relaxation rates for several series of isostructural lanthanide(III) complexes have been performed in aqueous solution over the field range 1.0 to 16.5 Tesla. The field dependence has been modeled using Bloch-Redfield-Wangsness theory, allowing values for the electronic relaxation time, Tle and the magnetic susceptibility, μeff, to be estimated. Anoma...

Alchemical free energy perturbation (FEP) theory is widely used nowadays to calculate protein–ligand binding energies, often in support of drug discovery endeavours. We assess the accuracy and sensitivity absolute FEP energies with respect CHARMM/CGenFF AMBER/GAFF force field parameterisations for a set tetrahydroquinoline inhibitors first bromodomain BRD4, target keen interest development anti...

Our work on ligand field theory—an automated fitting procedure for Angular Overlap Model (AOM) parameters—is reflected by Van Gogh's Field with Irises near Arles. We showcase the capabilities of this a two-dimensional spectrochemical series metals manganese, iron, cobalt, nickel and copper halides fluoride, chloride, bromide iodide. The perspective in van resembles correlation we found between ...

We introduce and characterize the complete set of possible isomers of IrIV(pyalk)2Cl2 (pyalk = 2-(pyridin-2-yl)propan-2-oate), providing valuable insights on the properties of Ir(iv) species. The pyridine alkoxide ligand strongly stabilizes high oxidation states, essential to accessing the catalytically relevant Ir(iv) state, and results in robust complexes that can be handled under ambient con...