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Challenges in computational studies of enzyme structure, function and dynamics
Uppsala University, Science for Life Laboratory, SciLifeLab. Uppsala University, Disciplinary Domain of Science and Technology, Biology, Department of Cell and Molecular Biology, Computational and Systems Biology.
Uppsala University, Disciplinary Domain of Science and Technology, Biology, Department of Cell and Molecular Biology, Computational and Systems Biology. Uppsala University, Science for Life Laboratory, SciLifeLab.
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2014 (English)In: Journal of Molecular Graphics and Modelling, ISSN 1093-3263, E-ISSN 1873-4243, Vol. 54, 62-79 p.Article, review/survey (Refereed) Published
Abstract [en]

In this review we give an overview of the field of Computational enzymology. We start by describing the birth of the field, with emphasis on the work of the 2013 chemistry Nobel Laureates. We then present key features of the state-of-the-art in the field, showing what theory, accompanied by experiments, has taught us so far about enzymes. We also briefly describe computational methods, such as quantum mechanics-molecular mechanics approaches, reaction coordinate treatment, and free energy simulation approaches. We finalize by discussing open questions and challenges.

Place, publisher, year, edition, pages
2014. Vol. 54, 62-79 p.
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Biocatalysis and Enzyme Technology
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URN: urn:nbn:se:uu:diva-239376DOI: 10.1016/j.jmgm.2014.09.003ISI: 000347596700007PubMedID: 25306098OAI: oai:DiVA.org:uu-239376DiVA: diva2:774570
Available from: 2014-12-25 Created: 2014-12-22 Last updated: 2017-12-05Bibliographically approved

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Carvalho, Alexandra T PBarrozo, AlexandreKamerlin, Lynn Shina Caroline
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