On the roles of substrate binding and hinge unfolding in conformational changes of adenylate kinase.


We characterized the conformational change of adenylate kinase (AK) between open and closed forms by conducting five all-atom molecular-dynamics simulations, each of 100 ns duration. Different initial structures and substrate binding configurations were used to probe the pathways of AK conformational change in explicit solvent, and no bias potential was… (More)
DOI: 10.1016/j.bpj.2010.09.040


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