An artificial intelligence accelerated ab initio molecular dynamics dataset for electrochemical interfaces.

Understanding atomic-scale structures at electrochemical interfaces is essential for advancing research and applications in electrochemistry. While experiments can provide detailed microscopic insights, their complexity and inefficiency often limit the large-scale generation of data. Complementing experimental approaches, computational methods, such as ab initio molecular dynamics and machine learning-accelerated molecular dynamics, offer an efficient means of obtaining microscopic information.

Deciphering the Competitive Charge Storage Chemistry of Metal Cations and Protons in Aqueous MnO-Based Supercapacitors.

The complex charge storage mechanisms in aqueous MnO-based supercapacitors have posed significant challenges to a comprehensive understanding of their chemical behavior. In this study, we employed Au-core@MnO-shell nanoparticle-enhanced Raman spectroscopy, alongside electrochemical analysis and X-ray absorption, to systematically investigate the competitive charge storage chemistry of protons and cations within the inner and outer layers of δ-MnO under alkaline conditions. Our findings reveal that δ-MnO operates through a dual mechanism: the intercalation and deintercalation of metal cations dominate charge storage in the inner layer, while surface chemisorption of protons governs the outer layer.

The implications of mutations in multiple genes associated with ethambutol resistance among multidrug-resistant tuberculosis isolates from China.

Objectives: To assess the mutation effects of ethambutol (EMB) resistance-associated genes, including embCAB operon, ubiA, embR, and aftA, on the EMB resistance levels among multidrug-resistant tuberculosis (MDR-TB) isolates from China.

Methods: A total of 159 MDR-TB from China had their EMB MICs quantified, and the sequences of the four ethambutol resistance-associated regions were analyzed. A multivariate regression model was established to evaluate the effects of mutations on EMB resistance.

Site-selective electrooxidation of methylarenes to aromatic acetals.

Aldehyde is one of most synthetically versatile functional groups and can participate in numerous chemical transformations. While a variety of simple aromatic aldehydes are commercially available, those with a more complex substitution pattern are often difficult to obtain. Benzylic oxygenation of methylarenes is a highly attractive method for aldehyde synthesis as the starting materials are easy to obtain and handle.

Intranasal Immunization Using CTA1-DD as a Mucosal Adjuvant for an Inactivated Influenza Vaccine.

Objective: To evaluate the effect of intranasal immunization with CTA1-DD as mucosal adjuvant combined with H3N2 split vaccine.

Methods: Mice were immunized intranasally with PBS (negative control), or H3N2 split vaccine (3 μg/mouse) alone, or CTA1-DD (5 μg/mouse) alone, or H3N2 split vaccine (3 μg/mouse) plus CTA1-DD (5 μg/mouse). Positive control mice were immunized intramuscularly with H3N2 split vaccine (3 μg/mouse) and alum adjuvant.

Molecular bilayer graphene.

Bilayer graphene consists of two stacked graphene layers bound together by van der Waals interaction. As the molecular analog of bilayer graphene, molecular bilayer graphene (MBLG) can offer useful insights into the structural and functional properties of bilayer graphene. However, synthesis of MBLG, which requires discrete assembly of two graphene fragments, has proved to be challenging.

Intranasal vaccination with ebola virus GP amino acids 258-601 protects mice against lethal challenge.

Ebola virus (EBOV) disease (EVD) leads to lethal hemorrhagic fever with a case fatality rate as high as 90%, thus posing a serious global public health concern. However, while several vaccines based on the EBOV glycoprotein have been confirmed to be effective in animal experiments, no licensed vaccines or effective treatments have been approved since the first outbreak was reported in 1976. In this study, we prepared the extracellular domain of the EBOV GP protein (designated as N20) by prokaryotic expression and purification via chromatography.

Efficient Humoral and Cellular Immune Responses Induced by a Chimeric Virus-like Particle Displaying the Epitope of EV71 without Adjuvant.

Objective: To eliminate the side effects of aluminum adjuvant and His-tag, we constructed chimeric VLPs displaying the epitope of EV71 (SP70) without His-tagged. Then evaluating whether the VLPs could efficiently evoke not only humoral but also cellular immune responses against EV71 without adjuvant.

Methods: The fusion protein was constructed by inserting SP70 into the MIR of truncated HBcAg sequence, expressed in E.