This review examines the linkage between protein conformational motions and enzyme
catalysis. The fundamental issues related to this linkage are probed in the context of two …

▪ Abstract We describe large scale ab initio quantum chemical and mixed quantum
mechanics/molecular mechanics (QM/MM) methods for studying enzymatic reactions. First …

Exploring recent developments in the field, Coarse-Graining of Condensed Phase and
Biomolecular Systems examines systematic ways of constructing coarse-grained …

The enormous rate accelerations observed for many enzyme catalysts are due to strong
stabilizing interactions between the protein and reaction transition state. The defining …

Triosephosphate isomerase (TIM) is a perfectly evolved enzyme which very fast
interconverts dihydroxyacetone phosphate and d-glyceraldehyde-3-phosphate. Its catalytic …

Many studies have implicated a role for conformational motions during the catalytic cycle,
acting to optimize the binding pocket or facilitate product release, but a more intimate role in …

Modulation excitation spectroscopy (MES) allows sensitive and selective detection and
monitoring of the dynamic behavior of species directly involved in a reaction. The method …

Triosephosphate isomerase (TIM), glycerol 3-phosphate dehydrogenase, and orotidine 5′-
monophosphate decarboxylase each use the binding energy from the interaction of …

Conformational changes are crucial for the catalytic action of many enzymes. A prototypical
and well-studied example is loop opening and closure in triosephosphate isomerase (TIM) …

The induced fit and conformational selection/population shift models are two extreme cases
of a continuum aimed at understanding the mechanism by which the final key-lock or active …