Hydration Water Research Articles

Water position sampling on protein structures based on a 3D distribution function using a weighted Monte Carlo method

Abstract To gain a detailed understanding of protein structure, function, and interaction, water molecules around proteins are important. Therefore, computational methods for predicting water positions are required. When a hydration water distribution such as a 3D distribution function is available, methods to predict water positions explicitly from the water distribution are useful. In this paper, we introduce DroPred, a method for predicting water positions based on a 3D distribution function of water oxygen atoms using a weighted Monte Carlo method. The probability density derived from the 3D distribution function is used as weight in the weighted Monte Carlo method. DroPred generates multiple samples from a single 3D distribution function. We evaluated the performance of DroPred by predicting water positions at protein–protein interface structures. By adjusting the weight using an exponential parameter, prediction performance of DroPred in water position sampling was improved. This method will be helpful for understanding protein structure, function, and interaction.

Effects of Genotype, Nitrogen, and Sulfur Complex Fertilization on the Nutritional and Technological Characteristics of Buckwheat Flour.

The present study investigated the effect of nitrogen fertilization (NF) at the levels of 0, 45, and 90 kg·ha-1 combined with selected sulfur complex fertilization (SCF) levels of 0 and 45 kg·ha-1 on the nutritional and technological characteristics of buckwheat flour from five varieties. The results showed that the genotype was a critical factor affecting the chemical composition and physicochemical properties of buckwheat flour. NF significantly increased protein, total starch, and amylose content as well as mineral composition but decreased particle size, color value, and water hydration properties. However, SCF enhanced the ash content and decreased the protein content but had no significant effect on the pasting temperature. In addition, the combination of NF and SCF significantly reduced granule size, water solubility, viscosity, and rheological properties with increasing fertilization levels. This study can guide the cultivation of buckwheat with the desired physicochemical properties and provide information for buckwheat-based products in the food industry.

Membrane capacitive deionization (MCDI): A flexible and tunable technology for customized water softening

There is a growing demand for water treatment systems for which the quality of feedwater in and product water out are not necessarily fixed with “tunable” technologies essential in many instances to satisfy the unique requirements of particular end-users. For example, in household applications, the optimal water hardness differs for particular end uses of the supplied product (such as water for potable purposes, water for hydration, or water for coffee or tea brewing) with the inclusion of specific minerals enhancing the suitability of the product in each case. However, conventional softening technologies are not dynamically flexible or tunable and, typically, simply remove all hardness ions from the feedwater. Membrane capacitive deionization (MCDI) can potentially fill this gap with its process flexibility and tunability achieved by fine tuning different operational parameters. In this article, we demonstrate that constant-current MCDI can be operated flexibly by increasing or decreasing the current and flow rate simultaneously to achieve the same desalination performance but different productivity whilst maintaining high water recovery. This characteristic can be used to operate MCDI in an energy-efficient manner to produce treated water more slowly at times of normal demand but more rapidly at times of peak demand. We also highlight the “tunability” of MCDI enabling the control of effluent hardness over different desired ranges by correlating the rates of hardness and conductivity removal using a power function model. Using this model, it is possible to either i) soften water to the same hardness level regardless of the fluctuation in hardness of feed waters, or ii) precisely control the effluent hardness at different levels to avoid excessive or insufficient hardness removal.

Freeze-Thaw Cycle Durability and Mechanism Analysis of Zeolite Powder-Modified Recycled Concrete.

The inferior mechanical performance and freeze-thaw (FT) resistance of recycled concrete are mostly due to the significant water absorption and porosity of recycled coarse particles. In this study, different dosages of zeolite powder were used in recycled concrete. A series of macroscopic tests were used to evaluate the workability and FT durability of zeolite powder-modified recycled concrete (ZPRC). X-ray diffraction (XRD) and scanning electron microscopy (SEM) were used to reveal the micro-mechanisms of FT resistance in ZPRC. The results show that the increase in zeolite powder content leads to a decrease in the slump and water absorption of ZPRC. Additionally, ZPRC with 10% zeolite powder has superior mechanical characteristics and tolerance to FT conditions. The higher strength and FT resistance of the ZPRC can be attributed to the particle-filling effect, water storage function, and pozzolanic reaction of zeolite powder, which results in a denser microstructure. The particle-filling effect of zeolite powder promotes the reduction of surface pores in recycled coarse aggregates (RCAs). The water storage function of zeolite powder can provide water for the secondary hydration of cement particles while reducing the free water content in ZPRC. The pozzolanic reaction of zeolite powder can also promote the generation of hydrated calcium silicate and anorthite, thereby making the microstructure of ZPRC more compact. These results provide theoretical guidance for the engineering application of recycled concrete in cold regions.

Resolving and correcting for kinetic biases on methane seep paleotemperature using carbonate ∆47/∆48 analysis.

Methane-derived authigenic carbonate often constitutes the sole remaining record of relic methane seeps. The clumped (∆47) and oxygen isotopic composition of seep carbonates often yield inaccurate temperatures, attributed to kinetic isotope effects and modification of seawater isotope composition by hydrate water. Here, we analyzed the dual-clumped isotope (∆47/∆48) composition of authigenic carbonate from a modern methane seep. We demonstrate that aragonite forms closest to isotopic equilibrium such that its ∆47 can directly yield the correct formational temperature, whereas calcite is unambiguously biased by kinetic isotope effects. Numerical models show that the observed bias in the isotopic composition arises from rate-limiting dehydration/dehydroxylation of HCO3- alongside diffusive fractionation, which can be corrected for with analysis of carbonate ∆47/∆48 values. We demonstrate the utility of dual-clumped isotope analysis for studying seep carbonates, as it reveals the origin and magnitude of kinetic biases and can be used to reconstruct paleotemperature and seawater δ18O.

Artificial neural network modelling of natural gas dehydration process

A multi-input–multi-output artificial neuron network (MIMO-ANN) model has been developed for process monitoring and improvement on a natural gas glycol dehydration process. The MIMO-ANN model was based on a steady-state process simulation model constructed in commercial software Aspen HYSYS. A set of training data was generated with the converged simulation model for the training of the MIMO-ANN model in Python. The process input of the model includes lean glycol recirculation rate and purity along with wet gas inlet pressure. On the other hand, the process output considered includes dehydrated gas water and aromatics content, dehydrated gas hydrate formation temperature and water dew point, stripping gas flow rate as well as reboiler duty. The overall mean squared error (MSE) of the MIMO-ANN model was calculated as 1.79. The best-fit line that highly overlaps with a 45° diagonal line is constructed with a correlation coefficient (R2) score of more than 0.999 for all studied process output testing datasets. The mean absolute percentage error (MAPE) of the predicted outputs is generally less than 1%, except for dehydrated gas water dew point (16.63%) and stripping gas flow rate (11.55%), due to error predictions attempted on pseudo-zero values. This successfully displays an exceptional predictive performance of the MIMO-ANN model developed in this work which can be further deployed as an online dashboard for real-time monitoring tool.

Plain Water Intake, Sleep Quality, and Hydration Status of Pregnant Woman in Hainan, China: A Cross-Sectional Study.

Both short and long sleep durations are associated with decreased kidney function; however, few studies have examined the relationship between sleep, hydration status, and plain water intake. This study aimed to assess the relationship between sleep quality, hydration status, and plain water intake in pregnant women. A cross-sectional study method was used to collect data from 380 pregnant women with regular examinations at the hospital between May 2019 and February 2021. There were statistically significant differences in daily plain water intake (x2 = 14.118, p = 0.001), PSQI score (x2 = 77.708, p < 0.001), sleep duration (x2 = 67.569, p > 0.001), subjective sleep quality (x2 = 67.441, p = 0.001), time to fall asleep (x2 = 64.782, p < 001), sleep disorders (x2 = 70.853, p < 0.001), and daytime dysfunction (x2 = 38.441, p < 0.001) among different hydration status groups. Ordinal logistic regression results indicated that the intake of plain water ≥1500 mL/d (OR = 0.40, 95% CI = 0.24~0.67), good subjective sleep quality (OR = 0.15, 95% CI = 0.07~0.32), short time to fall asleep (OR = 0.32, 95% CI = 0.14~0.70), 8 h of sleep (OR = 0.06, 95% CI = 0.02~0.17), 6-7 h of sleep (OR = 0.19, 95% CI = 0.07~0.54), no sleep disturbance (OR = 0.31, 95% CI = 0.11~0.89), and high sleep efficiency (OR = 0.46, 95% CI = 0.03~0.79) were factors that were correlated with optimal hydration status. Sleep duration and daytime dysfunction partially mediated the effect of plain water intake on hydration status. The mediating effect of sleep duration was -0.036, accounting for 14.006% of the overall effect. The mediating effect of daytime dysfunction was -0.024, accounting for 9.459% of the overall effect. The hydration status in pregnant women may be affected by daily plain water intake and sleep quality.

Efficacy study of facial products enriched with probiotics/prebiotics &amp; cannabinoids

With the increase in interest for natural innovative skin care products, an effort was made in our laboratory to study the beneficial effects of cannabinoids and prebiotics/probiotics on the skin. Through efficacy studies, the contribution of the specific active substances to improving the health and appearance of the skin was investigated. The present research offers important data creating new perspectives for the improvement of skin care with natural ingredients. The research was carried out on 13 healthy volunteers from the ages of 24 - 53. Two products (Cream and Serum) with the active substances under study and placebo ones were used. The cosmetic products were applied externally to the skin, twice a day for 30 days. The methods used were: a) self-assessment questionnaire, and b) non-intrusive biophysical parameters. Specifically, skin elasticity (Cutometer dual MPA 580), skin microtopography (Skin Visioscan VC 98), transepidermal water loss (MPA5-Tewameter) and hydration of the keratin layer (MPA5-Corneometer CM) were measured 825). Based on the findings, the main conclusions of the research are summarized, highlighting the effectiveness of the products in improving the quality of the skin.

The molecular basis for hydrodynamic properties of PEGylated human serum albumin

Polyethylene glycol (PEG) conjugation provides a protective modification that enhances the pharmacokinetics and solubility of proteins for therapeutic use. A knowledge of the structural ensemble of these PEGylated proteins is necessary to understand the molecular details that contribute to their hydrodynamic and colligative properties. Because of the large size and dynamic flexibility of pharmaceutically important PEGylated proteins, the determination of structure is challenging. In addition, the hydration of these conjugates that contain large polymers is difficult to determine with traditional methods that identify only first shell hydration water, which does not account for the complete hydrodynamic volume of a macromolecule. Here, we demonstrate that structural ensembles, generated by coarse-grained simulations, can be analyzed with HullRad and used to predict sedimentation coefficients and concentration-dependent hydrodynamic and diffusion nonideality coefficients of PEGylated proteins. A knowledge of these concentration-dependent properties enhances the ability to design and analyze new modified protein therapeutics. HullRad accomplishes this analysis by effectively accounting for the complete hydration of a macromolecule, including that of flexible polymers.

Tissue hydrate layer-trigger swollen gelatin-based aerogel hemostatic material with bletilla striata complex active ingredient complex to promote hemostasis

Gelatin exhibits excellent solubility at the 37℃ tissue surface due to its affinity for the rich tissue hydrate water. However, its inherent property doesn't facilitate the formation of a robust physical barrier to effectively manage wound hemorrhage and promote hemostasis. To address this challenge, a novel gelatin-based derivative (Ged) with swollen property upon absorbing the tissue hydrate layer was prepared. In this work, a hydrophobic monomer was introduced into gelatin under amide reaction to regulate the interactions between water molecules and gelatin molecular chains. This investigation results showed that Ged exhibited excellent adhesion properties and long-term swollen at 37 °C. In addition, bletilla striata complex active ingredients (Bscai) was employed to the Ged to promote hemostasis capacity, which referred to as Bscai/Ged hemostatic material. In-depth experiments were conducted to investigate the structural characteristics and biocompatibility of Bscai/Ged hemostatic materials, those results revealed that Bscai/Ged hemostatic materials had swift hydrate layer-trigger rate, robust adhesive strength on wet tissue surfaces, outstanding hemostatic properties and facilitating accelerated wound healing. Additionally, in vivo experimental results indicated that the Bscai/Ged hemostatic material could mitigate inflammatory responses, promote collagen deposition and enhance angiogenesis. Overall, Bscai/Ged hemostatic material presents a highly promising candidate for advanced hemostatic material applications.

Influence of HPMC on the capillary water absorption, pore structure and hydration of the calcium aluminate cement-hemihydrate gypsum mortar

Influence of HPMC on the capillary water absorption, pore structure and hydration of the calcium aluminate cement-hemihydrate gypsum mortar

Easy and Effective Method for α-CD:N2O Host-Guest Complex Formation.

α-CD:N2O "host-guest" type complexes were formed by a simple solid-gas reaction (N2O sorption into α-CD) under different gas pressures and temperatures. The new N2O inclusion method applied in the present study was compared with the already known technique based on the crystallization of clathrates from a water solution of α-CD saturated with N2O. A maximum storage capacity of 4.5 wt.% N2O was achieved when charging the cyclodextrin from a gas phase. The amount of included gas decreases to 1.3 wt.% when the complex is stored in air at 1 atm and room temperature, analogous to that achieved by the crystallization of α-CD:N2O. Furthermore, it was shown that the external coordination of N2O to either the upper or lower rim of α-CD without hydration water displacement is the preferred mode of binding, due to hydrogen bonds with neighboring -OH groups from the host macrocycle and three of the hydration water molecules nearby. The capacity of α-CD to store N2O and the thermal stability of the α-CD:N2O complex demonstrated promising applications of these types of complexes in food and beverages.

Pharmacognostic Evaluation and Antioxidant Activities of Tetracera indica (Christm. and Panz.) Merr

The community uses Tetracera indica (Christm. and Panz.) Merr extensively as a traditional medicine. This plant was the main source of raw materials for herbal medicinal products, so identification was needed to ensure its authenticity through pharmacognosy evaluation. The present study evaluated macros- and microscopic characteristics, performed phytochemical analysis, and performed total phenolic (TPC) and flavonoid content (TFC) analysis. The organoleptic and macroscopic studies were carried out through sensory organs. The microscopic characteristics of leaf powder and twigs identification using chloral hydrate and distilled water. Numerous chemical reagents, TLC methods and LC-MS/MS analysis were employed in the phytochemical study. Research employed DPPH and FRAP tests to assess the antioxidant activity. Furthermore, quercetin was used as a marker of antioxidant activity. The morphological marker of the leaf T. indica showed the surface of the leaves is rough bristles, shape elliptic-oblong, margin serratus and phyllotaxy alternate. The stem is lignosus, and the rough stem surface is slightly peeling. The lower leaf surface had paracytic stomata and uniseriate trichomes with tapering ends. Raphide crystals and cork cells were detected in the powder analysis of the twigs. The ethyl acetate extract's twig had the highest TPC and TFC values. Ethyl acetate extract from Tetracera indica twigs has potent antioxidant activity with IC50 = 99.84±0.011 µg/ml (DPPH) and 4296.67±0.024 mol/g (FRAP). The study showed that Tetracera indica contains possible active components that could be developed as novel antioxidants. The result of this study might provide early verification and identification to obtain quality medicinal raw materials.

Experimental research on the reflection and response characteristics of pressure pulse waves for different gas pipeline blockage materials

AbstractNatural gas pipelines are exposed to complex production and transportation environments, leading to blockages of varying compositions and forms due to various factors. This paper proposes a pressure pulsing wave‐based pipe blockage detection method, and a series of pipeline blockage detection experiments of different materials are carried out, including hydrate blockage, ice blockage, paraffin blockage, and water blockage. Through the blockage detection calculation theory and the reflection and transmission characteristics during pressure wave emission, the blockage position, length, and section blockage rate under different blockage materials are obtained, and the influence of different blockage materials on the reflection and transmission signal characteristics of the pressure pulse wave is analyzed. The results show that the solid blocking material does not noticeably impact the reflectivity and reflective properties of pressure waves, and different cross‐sectional shapes have a noticeable impact on the reflectivity of the pressure wave. The reflected wave waveform of the liquid blockage material is visible but irregular. The average error of blockage location is 0.78%.

Rotational Dynamics of Water near Osmolytes by Molecular Dynamics Simulations.

The behavior of water molecules around organic molecules has attracted considerable attention as a crucial factor influencing the properties and functions of soft matter and biomolecules. Recently, it has been suggested that the change in protein stability upon the addition of small organic molecules (osmolytes) is dominated by the change in the water dynamics caused by the osmolyte, where the dynamics of not only the directly interacting water molecules but also the long-range hydration layer affect the protein stability. However, the relation between the long-range structure of hydration water in various solutions and the water dynamics remains unclear at the molecular level. We performed density-functional tight-binding molecular dynamics simulations to elucidate the varying rotational dynamics of water molecules in 15 osmolyte solutions. A positive correlation was observed between the rotational relaxation time and our proposed normalized parameter obtained by dividing the number of hydrogen bonds between water molecules by the number of nearest-neighbor water molecules. For the 15 osmolyte solutions, an increase or a decrease in the value of the normalized parameter for the second hydration shell tended to result in water molecules with slow and fast rotational dynamics, respectively, thus illustrating the importance of the second hydration shell for the rotational dynamics of water molecules. Our simulation results are anticipated to advance the current understanding of water dynamics around organic molecules and the long-range structure of water molecules.

Research Note: Relationships between texture and water property measurements in raw intact broiler breast fillets with the wooden breast condition

Relationships between texture measurements and meat water properties were investigated in raw intact broiler breast fillets with the wooden breast (WB) condition. Texture measurements included subjective WB scores and blunt Meullenet-Owens Razor Shear (BMORS). Water properties were determined with low-field nuclear magnetic resonance (LF-NMR). Spearman correlation was used to estimate relationships between WB scores and water properties, while Pearson correlation was used for relationships between BMORS force and water properties. LF-NMR measurements exhibited 3 water components: protein-associated or hydration water T2b, intra-myofibrillar water or immobilized water T21, and extra-myofibrillar water or free water T22 in chicken breast meat. Significant and strong Spearman correlations were found between the WB scores and T21 time constant, the abundance (normalized areas) of T22, and the proportion of T21 and T22 (rs > 0.60, P < 0.001). Strong Pearson correlations (r = 0.72) were noted only between the T21 time constant and BMORS force. These results demonstrate that water may contribute to the specific texture characteristics measured with subjective WB scoring (palpable hardness and rigidity) and BMORS (hardness and share force) in raw broiler breast fillets with the WB condition.

Niosome gels encapsulate green mangosteen peel extract (Garcinia mangostana L.) as an anti-acne-inducing bacterial and anti-inflammatory activity

This research aims to develop a niosome gel from green mangosteen peel extract (Garcinia mangostana L.) by maceration with an ethanol solvent. The result of the yield percentage was 14.35 ± 0.90. The result of analyzing the phytochemicals by high-performance liquid chromatography (HPLC) was that tannin and xanthone were equal to 0.7483 ± 0.0825 mg per 100 mg of extract and 0.02964 ± 0.0088 mg per 100 mg of extract, respectively. The results of the determination of the effect include anti-inflammatory and anti-bacterial (Cutibacterium acnes) as anti-inflammatory with nitric oxide from LPS-induced macrophage cells up to a maximum equal to 29.10 ± 4.78% as a concentration at 1 mg mL–1 as acetonide can inhibit nitric oxide equal to 33.12 ± 3.62% as a concentration at 1 mg mL–1. and anti-bacterial (Cutibacterium acnes) by broth microdilution and drop plate methods, it was found that clindamycin has a minimum inhibitory concentration (MIC) and a minimum bactericidal concentration (MBC) of 0.08 μg mL–1 and 0.31 μg mL–1, respectively. The development of niosomes consisting of cholesterol, tween 60, and mangosteen peel extract at 1% w w–1 and 2% w w–1 in every formula showed good stability. The reduction of particle size in the formula by an ultrasonic bath at 30 minutes and measurement of particle size with a transmission electron microscope (TEM) were found to be equal to 1,265 and 123 – 219 nm, respectively. The polydispersity index (PDI) was in the range of 0.1 – 0.2, and the zeta potential value was in the range of –26.15 to –28.61 mV. The result of hydration and trans epidermal water loss (TEWL) was found to be that after 4 weeks of use, the formula containing the niosomes of mangosteen peel extract concentrated at 2% w w–1 maximizes skin moisture. It has a value of 346 ± 39.27 and has the least surface water loss. GRAPHICAL ABSTRACT HIGHLIGHTS The green mangosteen peel extract (Garcinia mangostana L.) can inhibiting nitric oxide production from LPS-induced macrophage cells up to 29.10 ± 4.78% at a concentration of 1 mg ml-1, the lowest inhibitory (MIC) and kill (MBC) concentration of C. acnes bacteria less than 0.24 mg ml-1. The particle size of niosomes encapsulate extracts before reducing particle size equal to 1,265 nm. and after reducing particle size in the range of 123 - 219 nm. The skin hydration value after using product for 4 weeks as niosome gel encapsulate extract 2%w w-1 of extract was maximum moisture and minimal water loss.

Probing Backbone Coupling within Hydrated Proteins with Two-Color 2D Infrared Spectroscopy.

The vibrational coupling between protein backbone modes and the role of water interactions are important topics in biomolecular spectroscopy. Our work reports the first study of the coupling between amide I and amide A modes within peptides and proteins with secondary structure and water contacts. We use two-color two-dimensional infrared (2D IR) spectroscopy and observe cross peaks between amide I and amide A modes. In experiments with peptides with different secondary structures and side chains, we observe that the spectra are sensitive to secondary structure. Water interactions affect the cross peaks, which may be useful as probes for the accessibility of protein sites to hydration water. Moving to two-color 2D IR spectra of proteins, the data demonstrate that the cross peaks integrate the sensitivities of both amide I and amide A spectra and that a two-color detection scheme may be a promising tool for probing secondary structures in proteins.

Analysis of the hydration water on the surface of human hair using a combination of infrared absorption vibrational spectroscopy and multivariate curve resolution

Modern society's keen regard for aesthetics made hair products an integral part of a multi‐billion‐dollar cosmetic industry. Hair care products (e.g., shampoos and conditioners) and chemical treatments (e.g., bleaching and permanent waving) result in various effects on the morphological attributes of hair. Generally, water adsorbed on the hair surface is known to significantly dictate the hair's mechanical characteristics (smoothness and friction), and hair's macroscopic wettability has been commonly used to indicate its surface properties. However, an approach to selectively characterize the hydration water in the hair surface is required to accurately understand the intermolecular events between the hair and its vicinal water. In this paper, we successfully obtained the infrared (IR) absorption spectra of the hydration water of human hair. We employed the multivariate curve resolution‐alternating least square (MCR‐ALS) method to separate the hydration and bulk water spectra from the whole spectra. Comparing the IR spectra of the hydration water of chemically untreated and bleached hair samples, we conclude that water molecules form strong hydrogen bonds with the bleached hair surface due to the destruction of the hair's hydrophobic outer layer and the consequent formation of hydrophilic residues.

Using Biopolymers as Anti-Washout Admixtures under Water Concreting

In this study, we investigate the use of natural additives (biopolymers) resistant to scouring. To this end, three natural substances, Kathira, sodium alginate, and guar gum, have been utilized as additives resistant to scouring, and we examine their mechanical performance, resistance to scouring, and the properties of fresh concrete including slump test, setting time, and ultimately shrinkage test. For this purpose, a total of 12 cylindrical specimens with dimensions of 15 by 30 cm were prepared for 28-day compressive strength test, and 12 cylindrical specimens with dimensions of 15 by 30 cm were prepared for 28-day indirect tensile strength test. Additionally, 12 concrete beams with dimensions of 10 by 10 by 35 cm were fabricated for a 28-day flexural strength test. All laboratory specimens were submerged in lime-saturated water for hydration for a period of 28 days for maintenance and preservation. The results indicate that all three biopolymers improve resistance to scouring, and, two substances enhance compressive, tensile, and flexural strength. Furthermore, all of them lead to a reduction in concrete shrinkage.