The Source of Some Empirical Density Functionals van der Waals Forces.

Density functional approximations became indispensable tools in many fields of chemistry due to their excellent cost-to-accuracy ratio. Still, consideration is required to select an appropriate approximation for each task. Highly parameterized Minnesota functionals are known for their excellent accuracy in reproducing thermochemical properties and, in particular, weak medium-range interactions.

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.

Weighted Attribute-Based Proxy Re-Encryption Scheme with Distributed Multi-Authority Attributes.

Existing attribute-based proxy re-encryption schemes suffer from issues like complex access policies, large ciphertext storage space consumption, and an excessive authority of the authorization center, leading to weak security and controllability of data sharing in cloud storage. This study proposes a Weighted Attribute Authority Multi-Authority Proxy Re-Encryption (WAMA-PRE) scheme that introduces attribute weights to elevate the expression of access policies from binary to multi-valued, simplifying policies and reducing ciphertext storage space. Simultaneously, the multiple attribute authorities and the authorization center construct a joint key, reducing reliance on a single authorization center.

The General Atomic and Molecular Electronic Structure System (GAMESS): Novel Methods on Novel Architectures.

The primary focus of GAMESS over the last 5 years has been the development of new high-performance codes that are able to take effective and efficient advantage of the most advanced computer architectures, both CPU and accelerators. These efforts include employing density fitting and fragmentation methods to reduce the high scaling of well-correlated (e.g.

Quantum Mechanical-Cluster Approach to Solve the Bioisosteric Replacement Problem in Drug Design.

Bioisosteres are molecules that differ in substituents but still have very similar shapes. Bioisosteric replacements are ubiquitous in modern drug design, where they are used to alter metabolism, change bioavailability, or modify activity of the lead compound. Prediction of relative affinities of bioisosteres with computational methods is a long-standing task; however, the very shape closeness makes bioisosteric substitutions almost intractable for computational methods, which use standard force fields.

Representative Ring Signature Algorithm Based on Smart Contract.

Traditional ring signature algorithms suffer from large signature data capacity and low speed of signature and verification during collective signing. In this work, we propose a representative ring signature algorithm based on smart contracts. By collecting the opinions of the signatory based on multiparty secure computation, the proposed technique protects the privacy of the signatory during the data interaction process in the consortium chain.

Comment on "Pushing the frontiers of density functionals by solving the fractional electron problem".

Kirkpatrick . (Reports, 9 December 2021, p. 1385) trained a neural network-based DFT functional, DM21, on fractional-charge (FC) and fractional-spin (FS) systems, and they claim that it has outstanding accuracy for chemical systems exhibiting strong correlation.

A Plausible Mechanism of Uracil Photohydration Involves an Unusual Intermediate.

It is well-known that photolysis of pyrimidine nucleobases, such as uracil, in an aqueous environment results in the formation of hydrate as one of the main products. Although several hypotheses regarding photohydration have been proposed in the past, e.g.

Kinetics of the gas-phase reaction of hydroxyl radicals with trimethyl phosphate over the 273-837 K temperature range.

The kinetics of the reaction of hydroxyl radical (OH) with trimethyl phosphate (CHO)PO (TMP) (reaction (1)) OH + TMP → products (1) was studied at the bath gas (He) pressure of 1 bar over the 273-837 K temperature range. Hydroxyl radicals were produced in fast reactions of electronically excited oxygen atoms O(D) with either HO or H. Excited oxygen atoms O(D) were produced by photolysis of ozone, O, at 266 nm (4 harmonic of Nd:YAG laser) over the 273-470 K temperature range and by photolysis of NO at 193 nm (ArF excimer laser) over the whole temperature range including the elevated temperature range 470-837 K.

Kinetics of the Gas-Phase Reaction of Hydroxyl Radicals with Dimethyl Methylphosphonate (DMMP) over an Extended Temperature Range (273-837 K).

The kinetics of the reaction of hydroxyl radical (OH) with dimethyl methylphosphonate (DMMP, (CHO)CHPO) (reaction 1) OH + DMMP → products (1) was studied at the bath gas (He) pressure of 1 bar over the 295-837 K temperature range. Hydroxyl radicals were produced in the fast reaction of electronically excited oxygen atoms O(D) with HO. The time-resolved kinetic profiles of hydroxyl radicals were recorded via UV absorption at around 308 nm using a DC discharge HO/Ar lamp.

The charge-assisted hydrogen-bonded organic framework (CAHOF) self-assembled from the conjugated acid of tetrakis(4-aminophenyl)methane and 2,6-naphthalenedisulfonate as a new class of recyclable Brønsted acid catalysts.

The acid-base neutralization reaction of commercially available disodium 2,6-naphthalenedisulfonate (NDS, 2 equivalents) and the tetrahydrochloride salt of tetrakis(4-aminophenyl)methane (TAPM, 1 equivalent) in water gave a novel three-dimensional charge-assisted hydrogen-bonded framework (CAHOF, ). The framework was characterized by X-ray diffraction, TGA, elemental analysis, and H NMR spectroscopy. The framework was supported by hydrogen bonds between the sulfonate anions and the ammonium cations of NDS and protonated TAPM moieties, respectively.

The role of human in the loop: lessons from D3R challenge 4.

The rapid development of new machine learning techniques led to significant progress in the area of computer-aided drug design. However, despite the enormous predictive power of new methods, they lack explainability and are often used as black boxes. The most important decisions in drug discovery are still made by human experts who rely on intuitions and simplified representation of the field.

[Genetic diversity of Anser albifrons Scopoli, 1769 and Anser fabalis Latham, 1787 in the Russian Far East].

Using RAPD PCR analysis and sequencing of the 5' end segment of the mtDNA control region, the genetic diversity and differentiation of Far Eastern populations of greater white-fronted goose Anser albifrons Scopoli, 1769 and bean goose Anser fabalis Latham, 1787 were examined. Based on RAPD PCR data, the level of gene diversity (h) for A. albifrons (0.

[The use of mathematical models to describe the kinetics of human neutrophils attachment to the substrate in vitro].

The kinetics of morphometric parameters (perimeter, square, compactness) of human blood neutrophils, which attached to a glass slide, was described by the equations similar to the kinetic equations of the first order irreversible reactions. The calculated values of morphometric parameters of neutrophils in suspension, and attached ones are consistent to literature data. It was found that the compactness of neutrophils does not change in the process of the attachment.

[The choice of the time for the application of a magnetic field based on hemodynamic parameters].

The objective of the present study was to develop a criterion for the choice of the time for the application of an alternating magnetic field (MF) based on the results of the treatment of 25 healthy female volunteers aged between 22 and 26 years on day 7 of the menstrual cycle. The 0-50 Hz magnetic field with magnetic induction (2-10 mT) and modulation depth in the range from 0-100% was applied to the abdominal region for 20 minutes. Characteristics of the magnetic field were chosen on an individual basis taking into consideration the age, sex, height, body weight, basal metabolism, and the type of blood circulation.

[Concept problem "the functional condition" in modern physiology].

The concept "functional state" is discussing with attraction notion about fundamental components of live organism: substance, structure, production of energy and information, entropy. In the specified terms is giving working definition of functional condition. From such of positions the normal functional state, and its making--physiological state and psychological state, is considered.

[Peripheral blood neutrophil subpopulations and capacities of NBT test in the diagnosis of neonatal diseases].

By analyzing the data available in the literature, the author shows new capacities of the nitroblue tetrazolium (NBT) test in the diagnosis of neonatal diseases and conditions. The findings versus the, data obtained in adult patients are characterized. The NBT test has been used to determine changes in neutrophil subpopulations.

[Gerasimov effect of an alternating magnetic field on clinical characteristics of peripheral blood from women suffering tuboperitoneal infertility of inflammatory origin].

The influence of an alternating magnetic field (AMF) on the number of erythrocytes, hemoglobin level, erythrocyte sedimentation rate, differential blood cell count, and pH values in peripheral blood was studied in 15 woman volunteers suffering tuboperitoneal infertility (TPI) of inflammatory origin. They were found to have a significantly (p < 0.05) lower number of erythrocytes, absolute number of stab neutrophils, and relative number of segmented neutrophils compared with the respective normal values.

[Characteristics of hemodynamic and skin temperature during application of individually prescribed and corrected magnetotherapeutic regimes (experimental study)].

The objective of this study was to determine functional characteristics of the cardiovascular system and skin temperature believed to adequately reflect its response to the action of an alternating magnetic field (AMF). The estimated parameters included index of cardiovascular regulation and average temperature of the body surface. The time and the skin temperature were determined for each value of regulation index at which AMF action should be terminated.

[Neutrophilic nitroblue tetrazolium reduction test in the diagnosis of neonatal bacterial infection].

The kinetics of a spontaneous peripheral blood neutrophilic nitroblue tetrazolium test (NBT-test) has been studied in neonatal infants. The reaction is shown to come to an end after 60-min reaction mixture thermostating, thereafter the proportion of activated neutrophils (PAN) does not change (PAN(infinity)). The reaction is described using the first-order kinetic equation that is similar to that having the rate constant k1.

[Estimation of cell viability using their morphometrical parameters by the example of cultivated fibroblasts].

The viability of cultivated fetal fibroblasts has been estimate cytochemically, by system of expert estimations and by entropy equivalent (EE) generate, on the basis of the thermodynamic theory of nonequlibrium processes. The EE is the superposition of the transformed correlation matrix elements which are calculated by geometrical parameters of cell projections, using perimeter, the area, the compactness, and the central moments of the first and third orders, their difference and Fourier Description. Geometrical parameters of cells, which are the most effective for the estimation of viability by EE, and also necessary and sufficient for such estimation of cell number, are determined.

[On the stoichiometry of intercellular Na+/K(+)-exchange].

Literature data on the atomic and ionic sizes of sodium (Na+) and potassium (K+), and the thermodynamic, and physicochemical characteristics of solutions containing Na+ and K+ have been compared. It was shown that in solutions containing Na+ only the activity of H+ is 1.31 +/- 0.