In silico enzyme modelling

The 2013 Nobel Prize in Chemistry went to Martin Karplus,

Michael Levitt and Arieh Warshel for their pioneering work

on computer modelling, specifically, the ‘development of

multiscale models of complex chemical systems’ (1). This

award not only recognises the critical contributions by

the three laureates to the field of molecular simulations,

but also underscores the broad impact that computer

simulations have made in fields as diverse as chemistry,

biophysics, enzymology and material sciences. This review

will present an overview of computational enzymology, a

rapidly maturing field where multiscale modelling plays a

key role in deciphering enzymatic catalysis (2–4).