Enzymatic reactions play a fundamentally important role in controlling and performing most
life processes. 1-3 Thus, understanding how enzymes work has both fundamental and …

Enzymes play a key role in almost all biological processes, accelerating a variety of
metabolic reactions as well as controlling energy transduction, the transcription, and …

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 …

With the emergence of atomic-resolution crystal structures of bacterial ribosomal subunits,
major advances in eliciting structure–function relationships of the translation process are …

The nature of the hydrolysis of phosphate monoester dianions in solutions and in proteins is
a problem of significant current interest. The present work explores this problem by …

The formation of an amide bond is an essential step in the synthesis of materials and drugs,
and in the assembly of amino acids to form peptides. The mechanism of this reaction has …

The idea that enzymes accelerate their reactions by entropic effects has played a major role
in many prominent proposals about the origin of enzyme catalysis. This idea implies that the …

The structural origin of enzyme adaptation to low temperature, allowing efficient catalysis of
chemical reactions even near the freezing point of water, remains a fundamental puzzle in …

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