VOLUME 577. Computational Approaches for Studying Enzyme Mechanism Part A

Available here.

"In these two volumes of Methods in Enzymology, many of the leading computational researchers present their latest work, representing a range of state-of-the-art topics in computational enzymology. Generally speaking, the two volumes are divided into two general areas, the first being mostly devoted to the calculation of the free energy barriers and reaction pathways for enzymes—often using powerful quantum mechanics/molecular mechanics (QM/MM) methods—while the second volume contains a broader range of topics, including the role of enzyme dynamics and allostery, electrostatics, ligand binding, and several specific case studies."