Approximately one-half of all known protein crystal structures in the protein data bank (PDB)
contain metal ion cofactors, which play vital roles in charge neutralization, structure, and …

Non-heme iron enzymes promote a number of important biological reactions, including
serotonin, 1 leukotreine, 2 and DNA3 synthesis. Most mononuclear non-heme iron enzymes …

The accuracy of core excitation energies and core electron binding energies computed
within a Δ self-consistent-field framework is assessed. The variational collapse of the core …

The electron self-exchange rate constants of blue copper model complexes,[(−)-sparteine-N,
N '](maleonitriledithiolato-S, S ') copper ([Cu (SP)(mmt)]) 0/-, bis (2, 9-dimethy-1, 10 …

The multicopper oxidases contain at least four copper atoms and catalyze the four-electron
reduction of O2 to H2O at a trinuclear copper cluster. An intermediate, termed native …

X-ray absorption spectroscopy has been utilized to obtain the L-edge multiplet spectra for a
series of non-heme ferric and ferrous complexes. Using these data, a methodology for …

We report calculations of core excitation energies and near-edge X-ray absorption fine
structure (NEXAFS) spectra computed with time-dependent density functional theory …

A series of metal-varied [ML (SC6F5)] model complexes (where L= hydrotris (3, 5-
diisopropyl-1-pyrazolyl) borate and M= Mn, Fe, Co, Ni, Cu, and Zn) related to blue copper …

In this work, an improved method for the efficient automatic simulation of optical band
shapes and resonance Raman (rR) intensities within the “independent mode displaced …

Laccase is a multicopper oxidase that contains four Cu ions, one type 1 (T1), one type 2
(T2), and a coupled binuclear type 3 Cu pair (T3). The T2 and T3 centers form a trinuclear …