Research Area:  Machine Learning

Abstract:

The cluster approach is a very valuable technique for elucidating the reaction mechanisms of enzymes. Here, the authors discuss the current status of this methodology, highlighting its strengths and weaknesses, and argue that it should be the method of choice for investigating enzymatic reaction mechanisms. Enzymes are Natures sophisticated catalytic machines with functions related to biosynthesis and biodegradation of natural products. Their size and complexity are daunting for computational chemists. Nevertheless, over the years computational chemists have developed an array of approaches that are able to model various aspects of enzymes functions and properties, at different length and time scales. These methods are so powerful these days that the computations can be used as a predictive technique that can guide experimental work.

Keywords:  
Biocatalysis
Computational chemistry
Enzyme mechanisms
Method development
Quantum chemistry

Author(s) Name:   Fahmi Himo, Sam P. de Visser

Publisher name:  Nature

DOI:  10.1038/s42004-022-00642-2

Volume Information:  

Paper Link:   https://www.nature.com/articles/s42004-022-00642-2