ABSTRACT
The epidermal growth factor receptor (EGFR) has become an important target protein in anticancer drug development. Meanwhile, peptide-Au cluster has been proposed as potential targeted nano-drug assembled by targeting peptide. Here, we designed and synthesized a novel peptide-Au cluster as Au10Peptide5 to target to EGFR. We found Au10Peptide5 could target to the natural binding sites of all EGFRs at membrane in both active and inactive states by molecular simulations. Its targeted ability was further verified by the co-localization and blocking experiments. We also study the configuration modifications of both active and inactive EGFRs after binding by Au10Peptide5. For active EGFR, the absorbed Au10Peptide5 might replace the natural ligand in EGFR endocytosis process. Then, the peptide-Au cluster in endochylema could inhibit the cancer relating enzyme activity including thioredoxin reductase1 (TrxR1) and induce the oxidative stress mediated apoptosis in tumor cells. For inactive EGFR, it was retained in inactive state by Au10Peptide5 binding to inhibit dimerization of EGFR for anticancer. Both pathways might be applied in anticancer drug development based on the theoretical and experimental study here.
ABSTRACT
Based on DFT calculation, we predict that BiCN, i.e., bilayer Bi films passivated with -CN group, is a novel 2D Bi-based material with highly thermodynamic stability, and demonstrate that it is also a new kind of 2D TI with a giant SOC gap (~1 eV) by direct calculation of the topological invariant Z2 and obvious exhibition of the helical edge states. Monolayer h-BN and MoS2 are identified as good candidate substrates for supporting the nontrivial topological insulating phase of the 2D TI films, since the two substrates can stabilize and weakly interact with BiCN via van der Waals interaction and thus hardly affect the electronic properties, especially the band topology. The topological properties are robust against the strain and electric field. This may provide a promising platform for realization of novel topological phases.
ABSTRACT
Based on the time-dependent density functional theory, a method is developed to study ion-atom collision dynamics, which self-consistently couples the quantum mechanical description of electron dynamics with the classical treatment of the ion motion. Employing real-time and real-space method, the coordinate space translation technique is introduced to allow one to focus on the region of target or projectile depending on the actual concerned process. The benchmark calculations are performed for the collisions of He(2+) + Ne, and the time evolution of electron density distribution is monitored, which provides interesting details of the interaction dynamics between the electrons and ion cores. The cross sections of single and many electron capture and loss have been calculated in the energy range of 1-1000 keV/amu, and the results show a good agreement with the available experiments over a wide range of impact energies.
ABSTRACT
A first-principles computational method is developed to study the electrochemical gate-controlled conductance in molecular junctions. It has been applied to a single molecular field-effect transistor made by a perylene tetracaboxylic diimide molecule connected to gold electrodes and has successfully reproduced the experimentally observed huge gate voltage effect on the current. It is found that such a significant gain is a result of the large polarization of the molecule induced by the huge local electrical field generated by the electrochemical gate. The resonant electron tunneling through unoccupied molecular orbitals is shown to be the dominant transport process.
