Review Article, J Biocatal Biotransformation Vol: 1 Issue: 1
The Accuracy of Density Functional Theory Calculations in Biocatalysis
| Sam P. de Visser* | |
| Manchester Interdisciplinary Biocenter and School of Chemical Engineering and Analytical Science, University of Manchester, UK | |
| Corresponding author : Sam P. de Visser Manchester Interdisciplinary Biocenter and School of Chemical Engineering and Analytical Science, University of Manchester, 131 Princess Street, Manchester M1 7DN, United Kingdom E-mail: sam.devisser@manchester.ac.uk |
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| Received: June 11, 2012 Accepted: June 12, 2012 Published: June 14, 2012 | |
| Citation: de Visser SP (2012) The Accuracy of Density Functional Theory Calculations in Biocatalysis. J Biocatal Biotransformation 1:1 doi:10.4172/2324-9099.1000101 |
Abstract
In the past few decades computational resources have become more and more powerful, and this technically means that relatively large chemical systems can be studied using quantum mechanical methods. Furthermore, it has opened up a range of opportunities for computational chemists to support and guide experimental work in the field of Biocatalysis. However, what are the major areas of research where computational methods can assist and most importantly are these methods reproducible and reliable enough for the description of complex biological systems? Specifically, how accurate should these methods be in order for the results to be meaningful for experimental guidance? These questions will be addressed in the present article.