On the Possibility of Facilitated Diffusion of Dendrimers Along DNA.
作者： Emel Ficici , Ioan Andricioaei
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摘要: We investigate the electrostatics, energetics, and dynamics of dendrimer–DNA interactions that mimic protein–DNA complexes as a means to design facilitated mechanisms by which dendrimers can slide search DNA for targets. By using all-atom molecular simulations, we calculated free energy profiles dendrimer-binding around via umbrella sampling. also electrostatic interaction maps in comparison proteins, well dynamical changes induced DNA–dendrimer NMR-measurable order parameters. Our results show go DNA, there is free-energy barrier 8.5 kcal/mol from major groove minor groove, with minimum groove. This height makes it unlikely an all-amine dendrimer along longitudinally, but following helical path may be possible Comparison nonbonded reveal considerabl...
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