Hydrogenase enzymes efficiently process H2 and protons at organometallic FeFe, NiFe, or
Fe active sites. Synthetic modeling of the many H2ase states has provided insight into …

The quantum nature of electrons and nuclei is manifested in countless biological events
including the rearrangements of electrons in biochemical reactions, electron and proton …

Abstract Machine learning has the potential to revolutionize the field of molecular simulation
through the development of efficient and accurate models of interatomic interactions. Neural …

Catalases are ubiquitous enzymes that prevent cell oxidative damage by degrading
hydrogen peroxide to water and oxygen (2H2O2→ 2 H2O+ O2) with high efficiency. The …

The fast-growing body of experimental data on metalloenzymes and organometallic
compounds is fostering the exploitation of metal–ligand interactions for the design of new …

Pseudomonas aeruginosa infections are becoming increasingly difficult to treat due to
intrinsic antibiotic resistance and the propensity of this pathogen to accumulate diverse …

Quantum mechanics/molecular mechanics (QM/MM) methods offer a very appealing option
for the computational study of enzymatic reaction mechanisms, by separating the problem …

Conspectus Two-metal-ion-dependent nucleases cleave the phosphodiester bonds of
nucleic acids via the two-metal-ion (2M) mechanism. Several high-resolution X-ray …

Quantum mechanics/molecular mechanics (QM/MM) methods are presently a well‐
established alternative for the study of enzymatic reaction mechanisms. They enable the …

The activity within a living cell is based on a complex network of interactions among
biomolecules, exchanging information and energy through biochemical processes. These …