Informing Empirically Fitted Density Functionals about the Physics of Interelectronic Interactions.

Further progress in constructing highly accurate density functionals by enforcing known laws of interelectron interactions is slow, so fitting techniques are usually employed nowadays. These approaches were shown to lead to overfitting when a functional becomes unreliable for properties on which it was not trained on. An approach to maintain the correct physical behavior of a functional during its training is required to build more complex and accurate functionals, including those based on neural networks.

The Effectiveness of Co-Inoculation by Consortia of Microorganisms Depends on the Type of Plant and the Soil Microbiome.

The amalgamation of mineral and targeted bacterial preparations represents a new generation of agricultural technology. Inoculation with combined preparations of microorganisms is more effective than inoculation with a single microorganism in stimulating plant growth by providing a more balanced diet for various crops. In this work, the effect of inoculation of 20 consortium variants on the yield indicators of three crops (wheat, buckwheat, corn) and the soil microbiome in the open field was investigated.

Influence of magnetic nanoparticle biotransformation on contrasting efficiency and iron metabolism.

Magnetic nanoparticles are widely used in biomedicine for MRI imaging and anemia treatment. The aging of these nanomaterials in vivo may lead to gradual diminishing of their contrast properties and inducing toxicity. Here, we describe observation of the full lifecycle of 40-nm magnetic particles from their injection to the complete degradation in vivo and associated impact on the organism.

In Vivo Evaluation of PCL Vascular Grafts Implanted in Rat Abdominal Aorta.

Electrospun tissue-engineered grafts made of biodegradable materials have become a perspective search field in terms of vascular replacement, and more research is required to describe their in vivo transformation. This study aimed to give a detailed observation of hemodynamic and structural properties of electrospun, monolayered poly-ε-caprolactone (PCL) grafts in an in vivo experiment using a rat aorta replacement model at 10, 30, 60 and 90 implantation days. It was shown using ultrasound diagnostic and X-ray tomography that PCL grafts maintain patency throughout the entire follow-up period, without stenosis or thrombosis.

Macrophage blockade using nature-inspired ferrihydrite for enhanced nanoparticle delivery to tumor.

The rapid elimination of systemically administered drug nanocarriers by the mononuclear phagocyte system (MPS) compromises nanomedicine delivery efficacy. To mitigate this problem, an approach to block the MPS has been introduced and implemented by intravenous pre-administering blocker nanoparticles. The required large doses of blocker nanoparticles appeared to burden the MPS, raising toxicity concerns.

Long-Term Fate of Magnetic Particles in Mice: A Comprehensive Study.

Safe application of nanoparticles in medicine requires full understanding of their pharmacokinetics including catabolism in the organism. However, information about nanoparticle degradation is still scanty due to difficulty of long-term measurements by invasive techniques. Here, we describe a magnetic spectral approach for monitoring of magnetic particle (MP) degradation.

A Screening Platform to Identify and Tailor Biocompatible Small-Molecule Catalysts.

Interfacing biocompatible, small-molecule catalysis with cellular metabolism promises a straightforward introduction of new function into organisms without the need for genetic manipulation. However, identifying and optimizing synthetic catalysts that perform new-to-nature transformations under conditions that support life is a cumbersome task. To enable the rapid discovery and fine-tuning of biocompatible catalysts, we describe a 96-well screening platform that couples the activity of synthetic catalysts to yield non-canonical amino acids from appropriate precursors with the subsequent incorporation of these nonstandard building blocks into GFP (quantifiable readout).

The extrinsic PsbO protein modulates the oxidation/reduction rate of the exogenous Mn cation at the high-affinity Mn-binding site of Mn-depleted PSII membranes.

The oxidation of exogenous Mn(II) cations at the high-affinity (HA) Mn-binding site in Mn-depleted photosystem II (PSII) membranes with or without the presence of the extrinsic PsbO polypeptide was studied by EPR. The six-lines EPR spectrum of Mn(II) cation disappears in the absence of the PsbO protein in membranes under illumination, but there was no effect when PSII preparations bound the PsbO protein. Our study demonstrates that such effect is determined by significant influence of the PsbO protein on the ratio between the rates of Mn oxidation and reduction at the HA site when the membranes are illuminated.

Production of reactive oxygen species in decoupled, Ca(2+)-depleted PSII and their use in assigning a function to chloride on both sides of PSII.

Extraction of Ca(2+) from the oxygen-evolving complex of photosystem II (PSII) in the absence of a chelator inhibits O2 evolution without significant inhibition of the light-dependent reduction of the exogenous electron acceptor, 2,6-dichlorophenolindophenol (DCPIP) on the reducing side of PSII. The phenomenon is known as "the decoupling effect" (Semin et al. Photosynth Res 98:235-249, 2008).

Interplay of octahedral tilts and polar order in BiFeO3 films.

Heterointerface stabilization of a distinct nonpolar BiFeO3 phase occurs simultaneously with changes in octahedral tilts. The resulting phase arises via suppression of polarization by a structural order parameter and can thus be identified as anti-ferroelectric (Fe displacements - bottom panel). The phase is metastable and can be switched into a polar ferroelectric state (top panel) under an applied electric bias.

Decoupling of the processes of molecular oxygen synthesis and electron transport in Ca2+-depleted PSII membranes.

Extraction of Ca(2+) from the O(2)-evolving complex (OEC) of photosystem II (PSII) membranes with 2 M NaCl in the light (PSII(-Ca/NaCl)) results in 90% inhibition of the O(2)-evolution reaction. However, electron transfer from the donor to acceptor side of PSII, measured as the reduction of the exogenous acceptor 2,6-dichlorophenolindophenol (DCIP) under continuous light, is inhibited by only 30%. Thus, calcium extraction from the OEC inhibits the synthesis of molecular O(2) but not the oxidation of a substrate we term X, the source of electrons for DCIP reduction.

Iron-blocking the high-affinity Mn-binding site in photosystem II facilitates identification of the type of hydrogen bond participating in proton-coupled electron transport via YZ.

Incubation of Mn-depleted PSII membranes [PSII(-Mn)] with Fe(II) is accompanied by the blocking of Y(Z)(*) at the high-affinity Mn-binding site to exogenous electron donors [Semin et al. (2002) Biochemistry 41, 5854-5864] and a shift of the pK(app) of the hydrogen bond partner for Y(Z) (base B) from 7.1 to 6.

Permeability of lipid membranes to dioxygen.

It is commonly supposed that dioxygen (O(2)) transport through biomembranes is ensured by the high permeability of a lipid bilayer in which O(2) diffusion mobility is close to that in water. However, the fact that microviscosity of lipid membranes is higher than that of water by two to three orders of magnitude speaks against this concept. Therefore, in this work we investigated the influence of surface lipid monolayers on oxygen diffusion flow directed from air to aqueous phase.

Accumulation of ferrous iron in Chlamydomonas reinhardtii. Influence of CO2 and anaerobic induction of the reversible hydrogenase.

The green alga, Chlamydomonas reinhardtii, can photoproduce molecular H(2) via ferredoxin and the reversible [Fe]hydrogenase enzyme under anaerobic conditions. Recently, a novel approach for sustained H(2) gas photoproduction was discovered in cell cultures subjected to S-deprived conditions (A. Melis, L.