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 …

Transition state theory teaches that chemically stable mimics of enzymatic transition states
will bind tightly to their cognate enzymes. Kinetic isotope effects combined with …

Today computational chemistry is a consolidated tool in drug lead discovery endeavors. Due
to methodological developments and to the enormous advance in computer hardware …

Enzymes have emerged in recent decades as ideal catalysts for synthetic transformations
under mild reaction conditions. Their capacity to accelerate a myriad of biotransformations …

A complete understanding of enzyme catalysis requires knowledge of both transition state
features and the detailed motions of atoms that cause reactant molecules to form and …

The origin of the enzyme's powerful role in accelerating chemical reactions is one of the
most critical and still widely discussed questions. It is already accepted that enzymes impose …

The routine use of in silico tools is already established in drug lead design. Besides the use
of molecular docking methods to screen large chemical libraries and thus prioritize …

HIV-1 Protease (HIV-1 PR) is one of the three enzymes essential for the replication process
of HIV-1 virus, which explains why it has been the main target for design of drugs against …

Conspectus Enzymatic transition states have lifetimes of a few femtoseconds (fs).
Computational analysis of enzyme motions leading to transition state formation suggests …

The enormous challenge of moving our societies to a more sustainable future offers several
exciting opportunities for computational chemists. The first principles approach to “catalysis …