Orientational DNA binding and directed transport on nanomaterial heterojunctions

Abstract

Directional DNA transporting is realized by formation of in-plane nanomaterial heterojunction where the DNA maintains a stable helix structure. This phenomenon could guide the future studies of design of functional nano-heterojunctions for biomedical applications.

Spontaneous DNA translocation through a van der Waals heterostructure nanopore for single-molecule detection

“…The force field for BC 3 and C 3 N was adopted from our previous study. 39 The SPC/E water model 40 was utilized in the simulated system. During the simulation, a leap-frog algorithm was used to integrate Newton's equations of motion, and the time step was set to 2 fs.…”

“…As demonstrated in previous studies, biomolecules have different binding affinity when bind to different nano-surfaces. 19,20 Thus by designing van der Waals (vdW) heterostructures using two different nano-surfaces, the difference in binding affinities can drive the translocation of biomolecules between the two components. So far, numerious vdW heterostructures, such as graphene/MoS 2 , graphene/WS 2 , phosphorene/g-C 3 N 4 and so on, were synthesized experimentally and used in electronics and optoelectronics.…”

Tuning the binding behaviors of a protein YAP65WW domain on graphenic nano-sheets with boron or nitrogen atom doping

“…50 For the two nano-sheets, the force eld parameters were adopted from our previous work. 18 The long-range electrostatic interactions were treated using the particle mesh Ewald (PME) method. 51,52 The van der Waals (vdW) interactions were calculated with a cutoff distance of 1.2 nm.…”

“…[10][11][12][13][14] For instance, our previous theoretical simulations demonstrate that when a graphene monolayer has defects, the protein unfolding speed is signicantly accelerated by specic interactions between defects and charged residues. 15,16 To reduce the toxicity, surface morphology engineering [17][18][19] and functionalization with polyethylene glycol or serum proteins have been demonstrated to be a success. 20 Meanwhile, our previous studies have demonstrated that a nitrogenized graphene (abbreviated as C 2 N) monolayer is biocompatible to both protein and DNA systems.…”

Delicate Balance of Non‐Covalent Forces Govern the Biocompatibility of Graphitic Carbon Nitride towards Genetic Materials

“…Molecular simulations have previously been utilized to judge the toxic behaviour of carbon nanotubes and 2D materials such as graphene, graphene oxides, h-BN, MoS 2 , h2D-C 2 N, C 3 N, and BC 3 among many others. [29][30][31][32][33][34][35][36][37] In the present article, we evaluate the interactions of g-C 3 N 4 with nucleic acids, as a preliminary step to test the nanotoxic effects employing large scale allatom classical molecular dynamics simulations. To ensure generalization and reproducibility, a large variety of nucleic acids are chosen in the present study, all of them differing in their chemical constituents, secondary structures and base-pair arrangements.…”