Dynamic signature of ligand binding over a protein surface
Abstract
We study the motion of Zn^{2+} in the presence of ubiquitin by all-atom molecular-dynamics simulations. We observe that unlike normal diffusive liquid, metal ions show an exponential tail in the self-van Hove function (self-vHf). Moreover, the metal ions are trapped strongly by acidic residues which form a binding pocket over the protein surface. The exponential tail disappears by mutation of trapping residues, suggesting that the tail appears...
Paper Details
Title
Dynamic signature of ligand binding over a protein surface
Published Date
Dec 20, 2019
Journal
Volume
100
Issue
6
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