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 …

Thirty years after the seminal contribution by Warshel and Levitt, we review the state of the
art of combined quantum-mechanics/molecular-mechanics (QM/MM) methods, with a focus …

Ras is a central regulator of cellular signaling pathways. It is mutated in 20–30% of human
tumors. To perform its function, Ras has to be bound to a membrane by a posttranslationally …

Reliable studies of enzymatic reactions by combined quantum mechanics/molecular
mechanics (QM/MM) approaches, with an ab initio description of the quantum region …

This chapter addresses, from a molecular structural perspective gained from examination of
x‐ray crystallographic and biochemical data, the mechanisms by which GTP‐bound Gα …

A fundamental postulate in the classical drug design paradigm is that the effect of a drug in
the human body is a consequence of the molecular recognition between a ligand (the drug) …

Enzymes that hydrolyze GTP are currently in the spotlight, due to their molecular switch
mechanism that controls many cellular processes. One of the best-known classes of these …

Members of the Ras superfamily regulate many cellular processes. They are down-
regulated by a GTPase reaction in which GTP is cleaved into GDP and P i by nucleophilic …

The 1994 structure of a transition‐state analogue with AlF4− and GDP complexed to G1α, a
small G protein, heralded a new field of research into the structure and mechanism of …

Molecular mechanisms of the hydrolysis of guanosine triphosphate (GTP) to guanosine
diphosphate (GDP) and inorganic phosphate (Pi) by the Ras· GAP protein complex are fully …