Conformational analysis of lipid membrane mimetics modified with Aß42 peptide by Raman spectroscopy and computer simulations.

Peptide-lipid interactions play an important role in maintaining the integrity and function of the cell membrane. Even slight changes in these interactions can induce the development of various diseases. Specifically, peptide misfolding and aggregation in the membrane is considered to be one of the triggers of Alzheimer's disease (AD), however its exact mechanism is still unclear. To this end, an increase of amyloid-beta (Aß) peptide concentration in the human brain is widely accepted to gradually produce cytotoxic Aß aggregates (plaques). These plaques initiate a sequence of pathogenic events ending up in observable symptoms of dementia. Understanding the mechanism of the Aß interaction with cells is crucial for early detection and prevention of Alzheimer's disease. Hence, in this work, a comprehensive Raman analysis of the Aß42 conformational dynamics in water and in liposomes and lipodiscs that mimic the membrane system is presented. The obtained results show that the secondary structure of Aß42 in liposomes is dominated by the α-helix conformation, which remains stable over time. However, it comes as a surprise to reveal that the lipodisc environment induces the transformation of the Aß42 secondary structure to a ß-turn/random coil. Our Raman spectroscopy findings are supported with molecular dynamics (MD) and density functional theory (DFT) simulations, showing their good agreement.Communicated by Ramaswamy H. Sarma.

Density functional theory for doped TiO2: current research strategies and advancements.

Since the inception of the density functional theory (DFT) by Hohenberg and Kohn in 1964, it rapidly became an indispensable theoretical tool across various disciplines, such as chemistry, biology, and materials science, among others. This theory has ushered in a new era of computational research, paving the way for substantial advancements in fundamental understanding. Today, DFT is routinely employed for a diverse range of applications, such as probing new material properties and providing a profound understanding of the mechanisms underlying physical, chemical, and biological processes. Even after decades of active utilization, the improvement of DFT principles has never been slowed down, meaning that more accurate theoretical results are continuously generated with time. This work highlights the latest achievements acquired by DFT in the specific research field, namely the theoretical investigations of doped TiO2systems, which have not been comprehensively reviewed and summarized yet. Successful progress in this niche is currently hard to imagine without the support by DFT. It can accurately reveal new TiO2properties after introducing the desired dopant and help to find the optimal system design for a specific application prior to proceeding to more time-consuming and expensive experimental research. Hence, by evaluating a selection of the most recent research studies, we aim to highlight the pertinent aspects of DFT as they relate to the study of doped TiO2systems. We also aim to shed light on the strengths and weaknesses of DFT and present the primary strategies employed thus far to predict the properties of various doped TiO2systems reliably.

Comparative Study of SERS-Spectra of NQ21 Peptide on Silver Particles and in Gold-Coated "Nanovoids".

The NQ21 peptide has relatively recently attracted attention in the biomedical sphere due to its prospects for facilitating the engineering of the HIV1 vaccine and ELISA test. Today, there is still a need for a reliable and fast methodology that reveals the secondary structure of this analyte at the low concentrations conventionally used in vaccines and immunological assays. The present research determined the differences between the surface-enhanced Raman scattering (SERS) spectra of NQ21 peptide molecules adsorbed on solid SERS-active substrates depending on their geometry and composition. The ultimate goal of our research was to propose an algorithm and SERS-active material for structural analysis of peptides. Phosphate buffer solutions of the 30 µg/mL NQ21 peptide at different pH levels were used for the SERS measurements, with silver particles on mesoporous silicon and gold-coated "nanovoids" in macroporous silicon. The SERS analysis of the NQ21 peptide was carried out by collecting the SERS spectra maps. The map assessment with an originally developed algorithm resulted in defining the effect of the substrate on the secondary structure of the analyte molecules. Silver particles are recommended for peptide detection if it is not urgent to precisely reveal all the characteristic bands, because they provide greater enhancement but are accompanied by analyte destruction. If the goal is to carefully study the secondary structure and composition of the peptide, it is better to use SERS-active gold-coated "nanovoids". Objective results can be obtained by collecting at least three 15 × 15 maps of the SERS spectra of a given peptide on substrates from different batches.

Polymer Membrane Modified with Photocatalytic and Plasmonic Nanoparticles for Self-Cleaning Filters.

In this study, we developed a filtering material for facial masks, which is capable of trapping and subsequent inactivation of bacteria under white light emitting diodes (LED) or sunlight irradiation. Such a functionality is achieved via the modification of the composite membrane based on porous polymer with photocatalytic (TiO2) and plasmonic (Ag) nanoparticles. The porous polymer is produced by means of a computer numerical control machine, which rolls a photoresist/thermoplastic mixture into a ~20-µm-thick membrane followed by its thermal/ultraviolet (UV) hardening and porosification. TiO2 nanoparticles are prepared by hydrothermal and sol-gel techniques. Colloidal synthesis is utilized to fabricate Ag nanoparticles. The TiO2 photocatalytic activity under UV excitation as well as a photothermal effect generated by plasmonic Ag nanoparticles subjected to LED irradiation are studied by the assessment of methylene blue (MB) decomposition. We demonstrate that, in contrast to the filter of the standard facial medical mask, the polymer membrane modified with spray-coated TiO2 and Ag nanoparticles prevents the penetration of bacillus subtilis from its top to bottom side and significantly inhibits bacterial growth when exposed to LED or sunlight.

Protein Dielectrophoresis with Gradient Array of Conductive Electrodes Sheds New Light on Empirical Theory.

Dielectrophoresis (DEP) is a versatile tool for the precise microscale manipulation of a broad range of substances. To unleash the full potential of DEP for the manipulation of complex molecular-sized particulates such as proteins requires the development of appropriate theoretical models and their comprehensive experimental verification. Here, we construct an original DEP platform and test the Hölzel-Pethig empirical model for protein DEP. Three different proteins are studied: lysozyme, BSA, and lactoferrin. Their molecular Clausius-Mossotti function is obtained by detecting their trapping event via the measurement of the fluorescence intensity to identify the minimum electric field gradient required to overcome dispersive forces. We observe a significant discrepancy with published theoretical data and, after a very careful analysis to rule out experimental errors, conclude that more sophisticated theoretical models are required for the response of molecular entities in DEP fields. The developed experimental platform, which includes arrays of sawtooth metal electrode pairs with varying gaps and produces variations of the electric field gradient, provides a versatile tool that can broaden the utilization of DEP for molecular entities.