Simulating Enzyme Reactivity: Computational Methods in Enzyme Catalysis
Chapter 7: Methods to Trace Conformational Transitions
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Published:16 Nov 2016
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Special Collection: 2016 ebook collection
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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Most protein functions rely on their ability to deform or change shape in a precise and regulated way.1–3 Protein flexibility is encoded in the structure that in turn is imprinted in the sequence.2,4 Therefore, in addition to the average structure, evolution used protein dynamics to optimise function, from mechanical work, to transport or enzymatic activity.2,4–8 The range and types of enzymatic motions is very broad: from local side-changes fluctuations to dramatic domain translocations including local folding/unfolding events.9 Such motions are critical to enzyme catalysis particularly to ligand binding/release and formation of the reactive cavity.3,10 Thus,...