The dynamic behavior and mechanism underlying the interaction between dsDNA and TiO2(110)in solution
Rutile TiO2(110)is a promising material for applications in DNA sensing.However,the dynamic be-havior and mechanism of its interaction with DNA in solution remain unclear.Employing molecular dynamics simulations,the present paper examines the interaction between double-stranded DNA(dsDNA)and rutile TiO2(110)in solution with dsDNA being initially either parallel or normal to the TiO2(110)surface.By analy-zing the stable configuration after adsorption,adsorption kinetics,and structural stability of dsDNA,it is found that,unlike some typical two-dimensional nanomaterials,dsDNA tends to be parallelly adsorbed to TiO2(110)surface.Parallel adsorption not only makes the four bases of dsDNA adsorb to the TiO2(110)surface to increase the adsorption stability,but also does not damage the structural stability of dsDNA.Furthermore,by analyzing the interaction energy between dsDNA and TiO2(110)and the density/number of water molecules,it is found that the parallel adsorption of dsDNA may be due to their short-range van der Waals and long-range electro-static interactions.In addition,nanoscale dewetting also enhances the adsorption of dsDNA.The study on the in-teraction between dsDNA and TiO2(110)in solution is helpful to realize the application of TiO2(110)in DNA sensing.
Transition metal oxidesTiO2dsDNAInteraction mechanismsMolecular dynamics simulations
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