Multiscale Modeling of CO2 Electrochemical Reduction on Copper Electrocatalysts: A Review of Advancements, Challenges, and Future Directions.

Although CO2 contributes to global warming, it also offers potential as a raw material for the production of hydrocarbons (CH4, C2H4 and CH3OH). Electrochemical CO2 reduction reaction (eCO2RR) is an emerging technology that utilizes renewable energy to convert CO2 into valuable fuels, solving environmental and energy problems simultaneously. Insights gained at any individual scale can only provide a limited view of that specific scale.

Pyrithione metal (Cu, Ni, Ru) complexes as photo-catalysts for styrene oxide production.

Selective photochemical oxidation of styrene was performed in an active acetonitrile medium, using HO with or without ultraviolet (UV) light radiation. Pyrithione metal complexes (M-Pth: M = Cu(II), Ni(II), Ru(II); Pth = 2-mercaptopyridine-N-oxide) were used as catalysts. Catalytic testing measurements were done by varying the time, chemical reaction temperature and HO concentration with or without UV energy.

CHARMM Force-Field Parameters for Morphine, Heroin, and Oliceridine, and Conformational Dynamics of Opioid Drugs.

Opioid drug binding to specialized G protein-coupled receptors (GPCRs) can lead to analgesia upon activation via downstream G protein signaling and to severe side effects via activation of the β-arrestin signaling pathway. Knowledge of how different opioid drugs interact with receptors is essential, as it can inform and guide the design of safer therapeutics. We performed quantum and classical mechanical computations to explore the potential energy landscape of four opioid drugs: morphine and its derivatives heroin and fentanyl and for the unrelated oliceridine.

Heterogeneous Cu-Fe oxide catalysts for preferential CO oxidation (PROX) in H-rich process streams.

The influence of Fe loading in Cu-Fe phases and its effect on carbon monoxide (CO) oxidation in H-rich reactant streams were investigated with the catalyst material phases characterized by Field Emission Scanning Electron Microscopy (FESEM), X-ray diffraction (XRD) studies and Mössbauer Spectroscopy (MS). There was no change in the oxidation state of the Fe ions with copper or iron loading. The catalytic activity was examined in the feed consisting of H, HO and CO for the preferential CO oxidation (PROX) process.

Potential Energy Function for Fentanyl-Based Opioid Pain Killers.

Opioids are molecules whose binding to specialized G-Protein Coupled Receptors (GPCRs) triggers a signaling cascade that leads to the downregulation of pain pathways. Binding of an opioid to the membrane-embedded GPCR occurs when the opioid molecule is protonated, which provides a potential strategy to design nontoxic opioids that are protonated and bind to the GPCR only at the low pH of injured or inflamed tissue. Excellent model systems to study protonation-dependent binding of opioids to GPCRs are fentanyl, which is protonated and binds to the GPCR at both physiological and low pH, and the fluorinated fentanyl derivative NFEPP, which is protonated and binds to the GPCR only at low pH.

Chemical Structure-Antioxidant Activity Relationship of Water-Based Enzymatic Polymerized Rutin and Its Wound Healing Potential.

The flavonoid rutin (RU) is a known antioxidant substance of plant origin. Its potential application in pharmaceutical and cosmetic fields is, however, limited, due to its low water solubility. This limitation can be overcome by polymerization of the phenolic RU into polyrutin (PR).

New Composite Water Sorbents CaCl₂-PHTS for Low-Temperature Sorption Heat Storage: Determination of Structural Properties.

Sorption heat storage, as one of low-energy consuming technologies, is an approach to reduce CO₂ emissions. The efficiency of such technology is governed by the performance of the applied sorbents. Thus, sorbents with high water sorption capacity and regeneration temperature from 80 to 150 °C are required.

Bacterial adhesion capacity on food service contact surfaces.

The aim of this study was to analyse the adhesion of E. coli, P. aeruginosa and S.

Metal maps of sclerotic hippocampi of patients with mesial temporal lobe epilepsy.

The loss of metal homeostasis has been implicated in the pathophysiology of mesial temporal lobe epilepsy associated with hippocampal sclerosis (mTLE-HS). Here we applied laser ablation inductively coupled plasma mass spectrometry imaging to establish the spatial distribution of Zn, Fe, Cu and Mn in coronal sections of hippocampi of four patients with drug-resistant mTLE-HS who underwent amygdalohippocampectomy. Detailed maps of the metal concentrations in the different morphological areas/layers were built and analyzed.

In Silico Discovery of Novel Potent Antioxidants on the Basis of Pulvinic Acid and Coumarine Derivatives and Their Experimental Evaluation.

A pigment from the edible mushroom Xerocomus badius norbadione A, which is a natural derivative of pulvinic acid, was found to possess antioxidant properties. Since the pulvinic acid represents a novel antioxidant scaffold, several other derivatives were recently synthetized and evaluated experimentally, along with some structurally related coumarine derivatives. The obtained data formed the basis for the construction of several quantitative structure-activity and pharmacophore models, which were employed in the virtual screening experiments of compound libraries and for the prediction of their antioxidant activity, with the goal of discovering novel compounds possessing antioxidant properties.

A pH dependent delivery of mesalazine from polymer coated and drug-loaded SBA-16 systems.

SBA-16 silica was synthesized and modified by post-synthesis method with amino groups. Wet milling in acidic media was applied for loading of poorly soluble drug mesalazine (5-aminosalicylic acid — 5-ASA) in different drug/carrier ratios (1:1; 0.75:1; 0.

Enhanced Step Coverage of TiO₂ Deposited on High Aspect Ratio Surfaces by Plasma-Enhanced Atomic Layer Deposition.

Plasma-enhanced atomic layer deposition (PEALD) provides multiple benefits compared to thermal ALD including lower possible process temperature and a wider palette of possible materials. However, coverage of high aspect ratio (AR) structures is limited due to the recombination rates of the radical plasma species. We study the limits of conformality in 1:30 AR structures for TiO2 based on tetrakis(dimethylamido)titanium (TDMA-Ti) and O2 plasma through variation in plasma exposure and substrate temperature.

Polymorphisms of CYP51A1 from cholesterol synthesis: associations with birth weight and maternal lipid levels and impact on CYP51 protein structure.

We investigated the housekeeping cytochrome P450 CYP51A1 encoding lanosterol 14α-demethylase from cholesterol synthesis that was so far not directly linked to human disorders. By direct sequencing of CYP51A1 in 188 women with spontaneous preterm delivery and 188 unrelated preterm infants (gestational age <37 weeks) we identified 22 variants where 10 are novel and rare. In infants there were two novel CYP51A1 variants where damaging effects of p.

Characterization of Staphylococcus aureus cardiolipin synthases 1 and 2 and their contribution to accumulation of cardiolipin in stationary phase and within phagocytes.

In many bacteria, including Staphylococcus aureus, progression from the logarithmic to the stationary phase is accompanied by conversion of most of bacterial membrane phosphatidylglycerol (PG) to cardiolipin (CL). Phagocytosis of S. aureus by human neutrophils also induces the conversion of most bacterial PG to CL.

Bacterial resistance mechanisms against host defense peptides.

Host defense peptides and proteins are important components of the innate host defense against pathogenic microorganisms. They target negatively charged bacterial surfaces and disrupt microbial cytoplasmic membranes, which ultimately leads to bacterial destruction. Throughout evolution, pathogens devised several mechanisms to protect themselves from deleterious damage of host defense peptides.

In and ex situ studies of the formation of layered microspherical hydrozincite as precursor for ZnO.

Layered ZnO microspheric particles were prepared by the thermal decomposition of layered hydrozincite (LZnHC), which was synthesized from zinc nitrate and urea in a water/PEG400 mixture. The influence of the starting reagents, their concentrations, and the amount of PEG in the water/PEG400 mixture on the particle growth was observed. The chemical aspect of the particle growth was proposed in the frame of the partial charge model (PCM), and the formation of [Zn(OH)(2)(OH(2))(4)](0) and [Zn(OH)(HCO(3))(OH(2))(3)](0) was predicted for the solid phase.

Zinc-decorated silica-coated magnetic nanoparticles for protein binding and controlled release.

The aim of this study was to be able to reversibly bind histidine-rich proteins to the surface of maghemite magnetic nanoparticles via coordinative bonding using Zn ions as the anchoring points. We showed that in order to adsorb Zn ions on the maghemite, the surface of the latter needs to be modified. As silica is known to strongly adsorb zinc ions, we chose to modify the maghemite nanoparticles with a nanometre-thick silica layer.

Molecular Simulations Find Stable Structures in Fragments of Protein G.

We perform all-atom computer simulations on nearly one hundred 6-, 8-, 10-, and 12-mer peptide fragments of protein G, and look for stable states. We simulated by replica-exchange molecular dynamics using Amber7 with the parm96 force-field and a GB/SA (generalized-Born/solvent accessible) implicit solvent model. We find that useful diagnostics for identifying stable converged structures are the conformational entropy and free energy of each state.

Silica coatings on clarithromycin.

Pre-crystallized clarithromycin (6-O-methylerythromycin A) particles were coated with silica from the tetraethyl orthosilicate (TEOS)-ethanol-aqueous ammonia system. The coatings had a typical thickness of 100-150 nm and presented about 15 wt.% of the silica-drug composite material.