Article
Optimal and variant metal-ion routes in DNA polymerase β's conformational pathways.
Journal of the American Chemical Society - 5 Mar 2014
Li Yunlang, Freudenthal Bret D, Beard William A, Wilson Samuel H, Schlick Tamar
Abstract excerpt
To interpret recent structures of the R283K mutant of human DNA repair enzyme DNA polymerase β (pol β) differing in the number of Mg(2+) ions, we apply transition path sampling (TPS) to assess the effect of differing ion placement on the transition from the open one-metal to the closed two-metal state. We find that the closing pathway depends on the initial ion position, both in terms of the individual transition...
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