Chapter 7: Methods to Trace Conformational Transitions
Published:16 Nov 2016
P. Sfriso and M. Orozco, in Simulating Enzyme Reactivity: Computational Methods in Enzyme Catalysis, ed. I. Tunon and V. Moliner, The Royal Society of Chemistry, 2016, ch. 7, pp. 215-244.
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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.