Proteins form complex biological machineries whose functions in the cell are highly
regulated at both the cellular and molecular levels. Cellular regulation of protein functions …

Acid–base reactions that are exceedingly unfavorable under standard conditions can be
catalytically important at enzyme active sites. For example, in triose phosphate isomerase, a …

Rapid and accurate prediction of reactivity descriptors of transition metal (TM) complexes is
a major challenge for contemporary quantum chemistry. The recently-developed GFN2-xTB …

The development of accurate and efficient potential energy functions for the molecular
dynamics simulation of metalloproteins has long been a great challenge for the theoretical …

According to the current paradigm, the metal–hydroxo bond in a six-coordinate porphyrin
complex is believed to be significantly less reactive in ligand substitution than the analogous …

First‐line treatment of multiple myeloma, a prevalent blood cancer lacking a cure, using anti‐
CD38 daratumumab antibody and lenalidomide is often inadequate due to relapse and …

Monophosphate, an essential component of nucleic acids, as well as cell membranes and
signaling molecules, is often bound to metal cations. Despite the biological importance of …

In Zn-proteins, structural Zn-sites are mostly Cys-rich lined by two or more Cys residues,
whereas catalytic Zn-sites usually contain His or Asp/Glu residues and a water molecule …