dft calculations were used to investigate adsorptionof  f-, cl-, li+ and na+ ions on the exterior surface of mg12o12 nanocage in the gas phase and water media. the most favorite position for adsorption of the studied anions and cations are atop of mg and o atoms of mg12o12, respectively. the strongest interaction is obtained when fluoride is located atop of mg atom with the adsorption energy of...

Effective vaccines are urgently needed to combat gonorrhea, a common sexually transmitted bacterial infection, for which treatment options are diminishing due to rapid emergence of antibiotic resistance. We have used a rational approach to the development of gonorrhea vaccines, and genetically engineered nanoparticles to present antigenic peptides of Neisseria gonorrhoeae, the causative agent o...

In this research, IR and frontier molecular orbital computations were employed for investigating the influence of B12N12 on the energetic and thermodynamic parameters of TATB. The Computed enthalpy changes and Gibbs free energy variations showed TATB interaction with this nanostructure is exothermic, spontaneous and experimentally possible. The specific ...

A new structure, consisting of a shell cross-linked, 2 nm size siloxane nanocage containing propylamine groups tethered to the interior face of the shell was synthesized, starting with micelles of the surfactant molecule, (triethoxysilyl)propylcetylcarbamate. After hydrolysis of the ethoxysilyl groups and condensation and capping of the silanols to form a cross-linked, one-atom-layer-thick silo...

Spin engineering is recognized as a promising strategy that modulates the association between d-orbital electrons and oxygenated species, enhances catalytic kinetics. However, few efforts have been made to clarify whether spin could make considerable enhancement for electrocatalytic water oxidation. Herein, we report of nanocage-structured (Co,Ni)Se2/[email protected], showed significant oxygen...

Abstract The sensitivity of pristine silicon carbide nanocage Si 12 C and their doping with n-type (Si P –Si 11 ) p-type (C B were investigated for NO 2 , SO NH 3 gases using density functional theory (DFT). reactivity nanocages was examined through adsorption energy, charge transfer, the states (DOS), thermodynamic parameters, frontier molecular orbitals, electrostatic potential, nonlinear opt...

Domain-swapped Cytochrome cb562 Dimer and Its Nanocage Encapsulating a Zn-SO4 Cluster in the Internal Cavity Takaaki Miyamoto,a Mai Kuribayashi,a Satoshi Nagao,a Yasuhito Shomura,b Yoshiki Higuchi,cdand Shun Hirota*a a Graduate School of Materials Science, Nara Institute of Science and Technology, 8916-5 Takayama, Ikoma, Nara 630-0192, Japan b Graduate School of Science and Engineering, Ibaraki...

Folded graphene has exhibited novel electrical and mechanical properties unmatched by pristine graphene, which implies that morphology of graphene adds the dimensionality of design space to tailor its properties. However, how to overcome the energy barrier of the folding process to fold the graphene with the specific morphology remains unexplored. Here we propose a programmable chemical functio...

Matrix metalloproteinase 2 (MMP-2) in metastatic cancer tissue, which is associated with a poor prognosis, is a potential target for tumor imaging in vivo. Here, we describe a metastatic cancer cell-targeted protein nanocage. An MMP-2-binding peptide, termed CTT peptide (CTTHWGFTLC), was conjugated to the surface of a naturally occurring heat shock protein nanocage by genetic modification. The ...