Systematic Study of Different Types of Interactions in α-, β- and γ-Cyclodextrin: Quantum Chemical Investigation.

In this work, comprehensive ab initio quantum chemical calculations using the DFT level of theory were performed to characterize the stabilization interactions (H-bonding and hyperconjugation effects) of two stable symmetrical conformations of α-, β-, and γ-cyclodextrins (CDs). For this purpose, we analyzed the electron density using "Atom in molecules" (AIM), "Natural Bond Orbital" (NBO), and energy decomposition method (CECA) in 3D and in Hilbert space. We also calculated the H-bond lengths and OH vibrational frequencies.

Outstanding Properties of the Hydration Shell around β-d-Glucose: A Computational Study.

Ab initio molecular dynamics (AIMD) simulations have been performed on aqueous solutions of four simple sugars, α-d-glucose, β-d-glucose, α-d-mannose, and α-d-galactose. Hydrogen-bonding (HB) properties, such as the number of donor- and acceptor-type HB-s, and the lengths and strengths of hydrogen bonds between sugar and water molecules, have been determined. Related electronic properties, such as the dipole moments of water molecules and partial charges of the sugar O atoms, have also been calculated.

Prolonged abdominal pregnancy incidentally discovered during cesarean section: a case report.

Background: Abdominal pregnancy is a rare medical condition that is still missed in developing countries due to inadequate medical facilities. The clinical indicators manifest in various forms and are nonspecific, making it challenging to diagnose and often leading to delayed detection. However, obstetric ultrasound serves as an essential tool in early detection.

Hematological changes, oxidative stress assessment, and dysregulation of aquaporin-3 channel, prolactin, and oxytocin receptors in kidneys of lactating Wistar rats treated with monosodium glutamate.

High consumption of locally produced delicacies could expose nursing mothers to high monosodium glutamate (MSG) levels, frequently used as a necessary condiment in low-income countries. Thus, this study evaluated some novel preliminary changes in renal hormonal receptors, the aquaporin-3 channel, oxidative stress markers, and hematological indices induced by monosodium glutamate in lactating rats. Post-parturition, twenty-four (24) lactating Wistar rats were divided into four (4) groups of six rats each (n = 6).

Connecting Diffraction Experiments and Network Analysis Tools for the Study of Hydrogen-Bonded Networks.

A self-consistent scheme is presented that is applicable for revealing details of the microscopic structure of hydrogen-bonded liquids, including the description of the hydrogen-bonded network. The scheme starts with diffraction measurements, followed by molecular dynamics simulations. Computational results are compared with the experimentally accessible information on the structure, which is most frequently the total scattering structure factor.

Are clients satisfied with communication with health workers? A study among pregnant women attending primary health care centers in Nasarawa State, Nigeria.

An effective communication between health workers and clients is known to improve clients' perception, compliance, and treatment outcomes. The main objective of this study was to determine the level of client satisfaction with health workers'-client communication among pregnant women attending ANC in selected PHC facilities Nasarawa State. The study was a cross-sectional design conducted among 450 respondents consenting pregnant women during their ANC sessions.

Two Faces of the Two-Phase Thermodynamic Model.

The quantum harmonic model and the two-phase thermodynamic method (2PT) are widely used to obtain quantum-corrected properties such as isobaric heat capacities or molar entropies. 2PT heat capacities were calculated inconsistently in the literature. For water, the classical heat capacity was also considered, but for organic liquids, it was omitted.

Properties of Hydrogen-Bonded Networks in Ethanol-Water Liquid Mixtures as a Function of Temperature: Diffraction Experiments and Computer Simulations.

New X-ray and neutron diffraction experiments have been performed on ethanol-water mixtures as a function of decreasing temperature, so that such diffraction data are now available over the entire composition range. Extensive molecular dynamics simulations show that the all-atom interatomic potentials applied are adequate for gaining insight into the hydrogen-bonded network structure, as well as into its changes on cooling. Various tools have been exploited for revealing details concerning hydrogen bonding, as a function of decreasing temperature and ethanol concentration, like determining the H-bond acceptor and donor sites, calculating the cluster-size distributions and cluster topologies, and computing the Laplace spectra and fractal dimensions of the networks.

Chloride ions as integral parts of hydrogen bonded networks in aqueous salt solutions: the appearance of solvent separated anion pairs.

Hydrogen bonding to chloride ions has been frequently discussed over the past 5 decades. Still, the possible role of such secondary intermolecular bonding interactions in hydrogen bonded networks has not been investigated in any detail. Here we consider computer models of concentrated aqueous LiCl solutions and compute the usual hydrogen bond network characteristics, such as distributions of cluster sizes and of cyclic entities, both for models that take and do not take chloride ions into account.

Nuclear Quantum Effects from the Analysis of Smoothed Trajectories: Pilot Study for Water.

Nuclear quantum effects have significant contributions to thermodynamic quantities and structural properties; furthermore, very expensive methods are necessary for their accurate computation. In most calculations, these effects, for instance, zero-point energies, are simply neglected or only taken into account within the quantum harmonic oscillator approximation. Herein, we present a new method, Generalized Smoothed Trajectory Analysis, to determine nuclear quantum effects from molecular dynamics simulations.

Effects of and resveratrol on milk yield and serum prolactin and oxytocin levels: a lactogenic study.

Inadequacy of milk supply to meet the increasing human population coupled with a decreasing livestock population has necessitated the need for a potent galactogoue. The aim of this study was to compare the lactogenic effects of (PLT) and resveratrol in Wistar rats. After parturition, 25 primiparous female Wistar rats were randomly allocated into five groups of 5 dams each.

[Penetrating neck and facialinjury : arrow, an rare but still current etiology].

Penetrating neck and facial injuries are rare withonly a few cases reported in literature. Indeed, they are extremely rare in developed countries but remain relevant in our rural areas that are characterized by the recurrence of intertribal clashes. It was in thiscontextthatwereceivedtwo patients in the department of ENT of Niamey National Hospital.

Molecular Dynamics Simulation Studies of the Temperature-Dependent Structure and Dynamics of Isopropanol-Water Liquid Mixtures at Low Alcohol Content.

Series of molecular dynamics simulations for 2-propanol-water mixtures, as a function of temperature (between freezing and room temperature) and composition ( = 0, 0.5, 0.1, and 0.

Variations of the Hydrogen Bonding and Hydrogen-Bonded Network in Ethanol-Water Mixtures on Cooling.

Molecular dynamics computer simulations have been conducted for ethanol-water liquid mixtures in the water-rich side of the composition range, with 10, 20, and 30 mol % of alcohol, at temperatures between room temperature and the experimental freezing point of the given mixture. All-atom-type (optimized potential for liquid simulations) interatomic potentials have been assumed for ethanol, in combination with two kinds of rigid water models (SPC/E and TIP4P/2005). Both combinations have provided excellent reproductions of the experimental X-ray total structure factors at each temperature; this yielded a strong basis for further structural analyses.

Structural and Dynamic Heterogeneity of Capillary Wave Fronts at Aqueous Interfaces.

Using a unique combination of slab-layering analyses and identification of truly interfacial molecules, this work examines water/vapor and water/n-hexane interfaces, specifically the structural and dynamic perturbations of the interfacial water molecules at different locations within the surface capillary waves. From both the structural and dynamic properties analyzed, it is found that these interfacial water molecules dominate the perturbations within the interfacial region, which can extend deep into the water phase relative to the Gibbs dividing surface. Of more importance is the demonstration of structural and dynamic heterogeneity of the interfacial water molecules at the capillary wave front, as indicated by the dipole orientation and the structural and dynamic behavior of hydrogen bonds and their networks.

Conceptual Problem with Calculating Electron Densities in Finite Basis Density Functional Theory.

It is discussed that finite basis Density Functional Theory (DFT) calculations using a single Kohn-Sham determinant cannot reproduce, in a strict mathematical sense, the exact electron density corresponding to the same finite basis. This is because the DFT density derives from an idempotent first order density matrix, while the exact (full CI) density can only be obtained from a nonidempotent one. The problem is absent for the original Kohn-Sham integro-differential equations or if a strictly complete basis set is assumed.

Many-Body Energy Decomposition with Basis Set Superposition Error Corrections.

The problem of performing many-body decompositions of energy is considered in the case when BSSE corrections are also performed. It is discussed that the two different schemes that have been proposed go back to the two different interpretations of the original Boys-Bernardi counterpoise correction scheme. It is argued that from the physical point of view the "hierarchical" scheme of Valiron and Mayer should be preferred and not the scheme recently discussed by Ouyang and Bettens, because it permits the energy of the individual monomers and all the two-body, three-body, etc.

Decreasing temperature enhances the formation of sixfold hydrogen bonded rings in water-rich water-methanol mixtures.

The evolution of the structure of liquid water-methanol mixtures as a function of temperature has been studied by molecular dynamics simulations, with a focus on hydrogen bonding. The combination of the OPLS-AA (all atom) potential model of methanol and the widely used SPC/E water model has provided excellent agreement with measured X-ray diffraction data over the temperature range between 298 and 213 K, for mixtures with methanol molar fractions of 0.2, 0.

On Dipole Moments and Hydrogen Bond Identification in Water Clusters.

It is demonstrated that the localized orbitals calculated for a water cluster have small delocalization tails along the hydrogen bonds, that are crucial in determining the resulting dipole moments of the system. (By cutting them, one gets much smaller dipole moments for the individual monomers-close to the values one obtains by using a Bader-type analysis.) This means that the individual water monomers can be delimited only in a quite fuzzy manner, and the electronic charge density in a given point cannot be assigned completely to that or another molecule.

Hierarchy of the Collective Effects in Water Clusters.

The results of dipole moment as well as of intra- and intermolecular bond order calculations indicate the big importance of collective electrostatic effects caused by the nonimmediate environment in liquid water models. It is also discussed how these collective effects are built up as consequences of the electrostatic and quantum chemical interactions in water clusters.

Speciation and the structure of lead(II) in hyper-alkaline aqueous solution.

The identity of the predominating lead(ii) species in hyper-alkaline aqueous solution has been determined by Raman spectroscopy, and ab initio quantum chemical calculations and its structure has been determined by EXAFS. The observed and calculated Raman spectra for the [Pb(OH)3](-) complex are in agreement while they are different for two-coordinated complexes and complexes containing Pb[double bond, length as m-dash]O double bonds. Predicted bond lengths are also consistent with the presence of [Pb(OH)3](-) and exclude the formation of Pb[double bond, length as m-dash]O double bond(s).

HIV screening in blood donors: rapid diagnostic test versus enhanced ELISA.

Objective: To compare the laboratory performance of a HIV antibody Rapid Diagnostic Test (RDT) [Determine HIV-1/2] with an Enhanced ELISA [GENSCREEN PLUS HIV Ag-Ab] used for HIV screening among blood donors in a hospital-based transfusion centre in North Central Nigeria.

Methods: The serum of four hundred and forty (440) blood donors of both sexes aged between 18 and 55 years, who fulfilled the conditions to donate blood, were serially tested for HIV using both methods.

Result: DetermineTM HIV-1/2 detected 16 (3.

Large polarization but small electron transfer for water around Al(3+) in a highly hydrated crystal.

Precise molecular-level information on the water molecule is precious, since it affects our interpretation of the role of water in a range of important applications of aqueous media. Here we propose that electronic structure calculations for highly hydrated crystals yield such information. Properties of nine structurally different water molecules (19 independent OO hydrogen bonds) in the Al(NO3)3·9H2O crystal have been calculated from DFT calculations.

The structure of hyperalkaline aqueous solutions containing high concentrations of gallium--a solution X-ray diffraction and computational study.

Highly concentrated alkaline NaOH-Ga(OH)3 solutions with 1.18 M ≤ [Ga(III)]T ≤ 2.32 M and 2.