The ability of one enzyme to catalyse multiple, mechanistically distinct transformations likely
played a crucial role in organisms' abilities to adapt to changing external stimuli in the past …

In the early 2000s, Tawfik presented his 'New View'on enzyme evolution, highlighting the
role of conformational plasticity in expanding the functional diversity of limited repertoires of …

Advances over the past few years have begun to enable prediction and design of
macromolecular structures at near-atomic accuracy. Progress has stemmed from the …

A general approach for the computational design of enzymes to catalyze arbitrary reactions
is a goal at the forefront of the field of protein design. Recently, computationally designed …

Evolutionary advances are often fueled by unanticipated innovation. Directed evolution of a
computationally designed enzyme suggests that pronounced molecular changes can also …

Enzymes exist as ensembles of conformations that are important for function. Tuning these
populations of conformational states through mutation enables evolution toward additional …

Enzymes catalyse numerous reactions in nature, often causing spectacular accelerations in
the catalysis rate. One aspect of understanding how enzymes achieve these feats is to …

Dielectric and acid− base bifunctional effects are elucidated in heterogeneous
aminocatalysis using a synthetic strategy based on bulk silica imprinting. Acid− base …

Page 1 The Organic Chemistry OF BIOLOGICAL PATHWAYS COOH COOH OH COOH COOH
OH COOH HOOC OH John McMurry | Tadhg Begley Page 2 Page 3 Page 4 Page 5 The Organic …

In part, the purpose of this report is to give the experimental enzymologist a view of what
computational chemistry can offer. It is the author's opinion that computational procedures …