With both catalytic and genetic functions, ribonucleic acid (RNA) is perhaps the most
pluripotent chemical species in molecular biology, and its functions are intimately linked to …

Phosphoryl transfer plays key roles in signaling, energy transduction, protein synthesis, and
maintaining the integrity of the genetic material. On the surface, it would appear to be a …

Phosphoryl-transfer reactions are central to biology. These reactions also have some of the
slowest nonenzymatic rates and thus require enormous rate accelerations from biological …

Hybrid quantum mechanical/molecular mechanical (QM/MM) approaches have been used
to provide a general scheme for chemical reactions in proteins. However, such approaches …

Calculating the absolute binding free energies is a challenging task. Reliable estimates of
binding free energies should provide a guide for rational drug design. It should also provide …

Nucleic acid polymerases catalyze the formation of DNA or RNA from nucleoside-
triphosphate precursors. Amino acid residues in the active site of polymerases are thought to …

Hydrolysis of nucleoside triphosphate (NTP) plays a key role for the function of many
biomolecular systems. However, the chemistry of the catalytic reaction in terms of an atomic …

Understanding phosphoryl and sulfuryl transfer is central to many biochemical processes.
However, despite decades of experimental and computational studies, a consensus …

Histidine kinases (HK) are one of the main prokaryotic signaling systems. Two structurally
conserved catalytic domains inside the HK enable autokinase, phosphotransfer, and …

Recent years have seen tremendous effort in the development of approaches with which to
obtain quantum mechanics/molecular mechanics (QM/MM) free energies for reactions in the …