Journal
CHEMICAL COMMUNICATIONS
Volume 50, Issue 3, Pages 262-282Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c3cc47148a
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Funding
- Swedish research council [2010-5025]
- BBSRC
- EU-COST Network
- German Science Foundation (DFG)
- University of Heidelberg
- EPSRC [EP/J003921/1] Funding Source: UKRI
- Engineering and Physical Sciences Research Council [EP/J003921/1] Funding Source: researchfish
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With computational resources becoming more efficient and more powerful and at the same time cheaper, computational methods have become more and more popular for studies on biochemical and biomimetic systems. Although large efforts from the scientific community have gone into exploring the possibilities of computational methods for studies on large biochemical systems, such studies are not without pitfalls and often cannot be routinely done but require expert execution. In this review we summarize and highlight advances in computational methodology and its application to enzymatic and biomimetic model complexes. In particular, we emphasize on topical and state-of-the-art methodologies that are able to either reproduce experimental findings, e.g., spectroscopic parameters and rate constants, accurately or make predictions of short-lived intermediates and fast reaction processes in nature. Moreover, we give examples of processes where certain computational methods dramatically fail.
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