Hydrogen isotopes are unique tools for identifying and understanding biological and
chemical processes. Hydrogen isotope labelling allows for the traceless and direct …

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 …

Two are better than one: Quantum mechanics/molecular mechanics (QM/MM) methods are
the state‐of‐the‐art computational technique for treating reactive and other “electronic” …

Fast motions (femtosecond to picosecond) and their potential involvement during enzyme-
catalysed reactions have ignited considerable interest in recent years. Their influence on …

Thirty years after the seminal contribution by Warshel and Levitt, we review the state of the
art of combined quantum-mechanics/molecular-mechanics (QM/MM) methods, with a focus …

The site-specific solvation of the photoexcited protochlorophyllide a (Pchlide a) in methanol
solvent was investigated using the time-dependent density functional theory method for the …

Enzymes continue to be the subject of intensive research efforts because of their ability to
accelerate chemical reactions by factors as large as 1020 with extraordinary selectivity. 1 …

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 …

Enzymatic catalysis is a complex process that can involve multiple conformations of the
enzyme: substrate complex and several competitive reaction pathways, resulting in a multi …

Enzymes continue to be the subject of intensive research efforts because of their ability to
accelerate chemical reactions by factors as large as 1020 with extraordinary selectivity. 1 …