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Theoretical and Computational Chemistry Series
Simulating Enzyme Reactivity: Computational Methods in Enzyme Catalysis
Edited by
Vicent Moliner
Vicent Moliner
Universitat Jaume I, Spain
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Hardback ISBN:
978-1-78262-429-5
PDF ISBN:
978-1-78262-683-1
EPUB ISBN:
978-1-78262-967-2
Special Collection:
2016 ebook collection
No. of Pages:
535
Publication date:
16 Nov 2016
Book Chapter
Chapter 7: Methods to Trace Conformational Transitions
By
Pedro Sfriso
Institute for Research in Biomedicine (IRB Barcelona), The Barcelona Institute of Science and Technology Barcelona Spain pedro.sfriso@irbbarcelona.org Joint IRB-BSC Program in Computational Biology Barcelona Spain
;
Pedro Sfriso
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Modesto Orozco
Institute for Research in Biomedicine (IRB Barcelona), The Barcelona Institute of Science and Technology Barcelona Spain pedro.sfriso@irbbarcelona.org Joint IRB-BSC Program in Computational Biology Barcelona Spain Department of Biochemistry and Molecular Biology, University of Barcelona Spain modesto.orozco@irbbarcelona.org
Modesto Orozco
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Published:16 Nov 2016
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Special Collection: 2016 ebook collection
Citation
Pedro Sfriso, Modesto Orozco, 2016. "Methods to Trace Conformational Transitions", Simulating Enzyme Reactivity: Computational Methods in Enzyme Catalysis, Inaki Tunon, Vicent Moliner
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Enzyme catalysis is often coupled to conformational transitions. Understanding causes and consequences of such motions in cellular processes relies on molecular simulations. Currently, common simulation methods like molecular dynamics are only applicable to small proteins displaying motions in the microsecond time range. In contrast, processes in nature can take place in timescales of microseconds to few years. In this chapter we review the computational methods designed to study conformational transitions beyond those limitations.
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