It is not a coincidence that both chirality and noncovalent interactions are ubiquitous in
nature and synthetic molecular systems. Noncovalent interactivity between chiral molecules …

Directed evolution of stereo‐, regio‐, and chemoselective enzymes constitutes a unique way
to generate biocatalysts for synthetically interesting transformations in organic chemistry and …

Enzymes are nature's catalysts that are designed to accelerate specific reactions up to 106
times with high selectivity. 1 The enormous potential of enzymes as catalysts for organic …

Background Ligand binding site prediction from protein structure has many applications
related to elucidation of protein function and structure based drug discovery. It often …

The field of machine learning is comprised of techniques, which have proven powerful
approaches to knowledge discovery and construction of 'digital twins' in the highly …

Covalent organic frameworks (COFs) are promising for catalysis, sensing, gas storage,
adsorption, optoelectricity, etc. owning to the unprecedented combination of large surface …

Elimination or mitigation of the toxic effects of chemical waste released to the environment
by industrial and urban activities relies largely on the catalytic activities of microorganisms …

Increasing the temperature by just a few degrees may lead to structural perturbation or
unfolding of the protein and consequent loss of function. The concepts of flexibility and …

The amino acid sequence of a protein affects both its structure and its function. Thus, the
ability to modify the sequence, and hence the structure and activity, of individual proteins in …

Many computational enzyme design approaches have been developed in recent years that
focus on a reduced set of key enzymatic features. Initial protocols mostly focused on the …