The Accuracy of Density Functional Theory Calculations in Biocatalysis

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.