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J Phys Chem B. 2018 Feb 1;122(4):1484-1494. doi: 10.1021/acs.jpcb.7b10730. Epub 2018 Jan 22.

Graph-Theoretic Analysis of Monomethyl Phosphate Clustering in Ionic Solutions.

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Laboratory of Computational Biology, National Heart, Lung, and Blood Institute, National Institutes of Health , Bethesda, Maryland 20892, United States.
Department of Chemistry and Biochemistry, Worcester Polytechnic Institute , Worcester, Massachusetts 01609, United States.
Department of Biochemistry and Molecular Biology, The University of Chicago , Chicago, Illinois 60637, United States.


All-atom molecular dynamics simulations combined with graph-theoretic analysis reveal that clustering of monomethyl phosphate dianion (MMP2-) is strongly influenced by the types and combinations of cations in the aqueous solution. Although Ca2+ promotes the formation of stable and large MMP2- clusters, K+ alone does not. Nonetheless, clusters are larger and their link lifetimes are longer in mixtures of K+ and Ca2+. This "synergistic" effect depends sensitively on the Lennard-Jones interaction parameters between Ca2+ and the phosphorus oxygen and correlates with the hydration of the clusters. The pronounced MMP2- clustering effect of Ca2+ in the presence of K+ is confirmed by Fourier transform infrared spectroscopy. The characterization of the cation-dependent clustering of MMP2- provides a starting point for understanding cation-dependent clustering of phosphoinositides in cell membranes.

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