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Molecular modeling of conformational dynamics and its role in enzyme evolution
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - BMC, Biochemistry.ORCID iD: 0000-0002-1834-7358
Uppsala University, Disciplinary Domain of Science and Technology, Biology, Department of Cell and Molecular Biology. Uppsala University, Science for Life Laboratory, SciLifeLab. Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - BMC, Biochemistry.ORCID iD: 0000-0002-3190-1173
2018 (English)In: Current opinion in structural biology, ISSN 0959-440X, E-ISSN 1879-033X, p. 50-57Article in journal (Refereed) Published
Abstract [en]

With increasing computational power, biomolecular simulations have become an invaluable tool for understanding enzyme mechanisms and the origins of enzyme catalysis. More recently, computational studies have started to focus on understanding how enzyme activity itself evolves, both in terms of enhancing the native or new activities on existing enzyme scaffolds, or completely de novo on previously non-catalytic scaffolds. In this context, both experiment and molecular modeling provided strong evidence for an important role of conformational dynamics in the evolution of enzyme functions. This contribution will present a brief overview of the current state of the art for computationally exploring enzyme conformational dynamics in enzyme evolution, and, using several showcase studies, illustrate the ways molecular modeling can be used to shed light on how enzyme function evolves, at the most fundamental molecular level.

Place, publisher, year, edition, pages
2018. p. 50-57
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Biochemistry and Molecular Biology
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URN: urn:nbn:se:uu:diva-367296DOI: 10.1016/j.sbi.2018.08.004ISI: 000455065800008PubMedID: 30205262OAI: oai:DiVA.org:uu-367296DiVA, id: diva2:1266890
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Knut and Alice Wallenberg Foundation, KAW 2013.0124Available from: 2018-11-29 Created: 2018-11-29 Last updated: 2019-01-25Bibliographically approved

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Petrovic, DusanKamerlin, Shina C. Lynn

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