Conductance, Dissociation Constant and Thermodynamic Parameters Studies of Succinic acid in Water + Pyruvate Carboxylase and Water + Tetrahydrofuran medium

Present paper describes the conductivity studies of succinic acid with aqueous PC and THF medium. Limiting molar conductivities and dissociation constant (Kc) were calculated by Kraus-Bray conductivity equations from 288K to 318K. Thermodynamic parameters ∆H, ∆G, ∆S, ∆Es were calculated.

Mass action model of solution activity via speciation by solvation and ion pairing equilibria

Solutes and their concentrations influence many natural and anthropogenic solution processes. Electrolyte and solution models are used to quantify and predict such behavior. Here we present a mechanistic solution model based on mass action equilibria. Solvation and ion pairing are used to model speciated solute and solvent concentrations such that they correlate to a solution’s vapor pressure (solvent activity) according to Raoult’s law from dilute conditions to saturation. This model introduces a hydration equilibrium constant (Kha) that is used with either an ion dissociation constant (Kid) or a hydration modifier (m) with an experimentally determined ion dissociation constant, as adjustable parameters to fit vapor–liquid equilibrium data. The modeled solvation equilibria are accompanied by molecular dynamics (MD) studies that support a decline in the observed degree of solvation with increased concentration. MD calculations indicate this finding is a combination of a solvent that solvates multiple solutes, and changes in a solute’s solvation sphere, with the dominant factor changing with concentration. This speciation-based solution model is lateral to established electrostatics-based electrolyte theories. With its basis in mass action, the model can directly relate experimental data to the modeled solute and solvent speciated concentrations and structures.

Aquaglyceroporin AQP7's affinity for its substrate glycerol

AQP7 is one of the four human aquaglyceroporins that facilitate glycerol transport across the cell membrane, a biophysical process that is essential in human physiology. Therefore, it is interesting to compute AQP7s affinity for its substrate (glycerol) with reasonable certainty to compare with the experimental data suggesting high affinity in contrast with most computational studies predicting low affinity. In this study aimed at computing the AQP7-glycerol affinity with high confidence, we implemented a direct computation of the affinity from unbiased equilibrium molecular dynamics (MD) simulations of three all-atom systems constituted with 0.16M, 4.32M, and 10.23M atoms, respectively. These three sets of simulations manifested a fundamental physics law that the intrinsic fluctuations of pressure in a system are inversely proportional to the system size (the number of atoms in it). These simulations showed that the computed values of glycerol-AQP7 affinity are dependent upon the system size (the inverse affinity estimations were, respectively, 47.3 mM, 1.6 mM, and 0.92 mM for the three model systems). In this, we obtained a lower bound for the AQP7-glycerol affinity (an upper bound for the dissociation constant). Namely, the AQP7-glycerol affinity is stronger than 1087/M (the dissociation constant is less than 0.92 mM). Additionally, we conducted hyper steered MD (hSMD) simulations to map out the Gibbs free-energy profile. From the free-energy profile, we produced an independent computation of the AQP7-glycerol dissociation constant being approximately 0.18 mM.

Copolymer Coatings for DNA Biosensors: Effect of Charges and Immobilization Chemistries on Yield, Strength and Kinetics of Hybridization

The physical–chemical properties of the surface of DNA microarrays and biosensors play a fundamental role in their performance, affecting the signal’s amplitude and the strength and kinetics of binding. We studied how the interaction parameters vary for hybridization of complementary 23-mer DNA, when the probe strands are immobilized on different copolymers, which coat the surface of an optical, label-free biosensor. Copolymers of N, N-dimethylacrylamide bringing either a different type or density of sites for covalent immobilization of DNA probes, or different backbone charges, were used to functionalize the surface of a Reflective Phantom Interface multispot biosensor made of a glass prism with a silicon dioxide antireflective layer. By analyzing the kinetic hybridization curves at different probe surface densities and target concentrations in solution, we found that all the tested coatings displayed a common association kinetics of about 9 × 104 M−1·s−1 at small probe density, decreasing by one order of magnitude close to the surface saturation of probes. In contrast, both the yield of hybridization and the dissociation kinetics, and hence the equilibrium constant, depend on the type of copolymer coating. Nearly doubled signal amplitudes, although equilibrium dissociation constant was as large as 4 nM, were obtained by immobilizing the probe via click chemistry, whereas amine-based immobilization combined with passivation with diamine carrying positive charges granted much slower dissociation kinetics, yielding an equilibrium dissociation constant as low as 0.5 nM. These results offer quantitative criteria for an optimal selection of surface copolymer coatings, depending on the application.

An Electrochemical Study of Hydrothermal Reactions at Elevated Temperatures

<p>A high temperature hydrogen electrode concentration cell based on a design published by Macdonald, Butler and Owen1, was constructed and used to study the following protolytic equilibria. Thermodynamic equilibrium constants were derived by the usual method of extrapolation to zero ionic strength. 1. The ionization of water at temperatures from 75 to 225 degrees C in 0.1, 0.3, 0.5 and 1.0 mol kg-1 KCl solution. pK degrees w = 7229.701 /T + 30.285logT - 85.007 2. The pH calibration of 0.01 and 0.05 mol kg-1 sodium tetraborate at temperatures from 75 to 250 degrees C in O.1, 0.3 and 0.5 mol kg-1 NaCl solution. 0.0l mol kg-1 Sodium Tetraborate Solution pH = -0.4830t1 + 5.5692t2 + 7.7167t3 + 8.6983 0.05 mol kg-1 Sodium Tetraborate Solution pH = -0.0455tl + 8.3987t2 + O.2123t3 8.8156 3. The second dissociation of sulphuric acid at temperatures from 75 to 225 degree C in 0.1, 0.3 and 0.5 mol kg-l KCl solution. pK degrees 2 = 5.3353t1 - 15.9518t2 - 111.4929t3 + 3.8458 pK degrees 2 = 6.1815t*1 + 12.7301t*2. + 3.0660 (up to 150 degrees C) Where the t1 to t3= and t*1 and t*2 are the Clark-Glew temperature variable terms at reference temperatures of 423.15 and 373.15 K respectively2. 4. The acid hydrolysis of K-feldspar to K-mica and quartz at a temperature of 225 degrees C. The determination of the hydrolysis equilibrium constant was limited to one temperature because of the very slow reaction rate at temperatures less than 300 degrees C. log(mK+/mH+) = 4.2 (at 225 degrees C) Where a comparison could be made, the results of this study agreed well with previously published work, with the exception of the second dissociation constant of sulphuric acid at temperatures above 150 degrees C. Accurate values for the molal dissociation constant of the KSO-4 ion pair are required at elevated temperatures before the pK degrees 2 results can be fully evaluated. This research was severely restricted by the unpredictable loss of electrical continuity between the two cell compartments at temperatures above 150 degrees C. The problem appeared to be associated with the non-wettability of the porous Teflon plug which formed the liquid junction.</p>

An Electrochemical Study of Hydrothermal Reactions at Elevated Temperatures

<p>A high temperature hydrogen electrode concentration cell based on a design published by Macdonald, Butler and Owen1, was constructed and used to study the following protolytic equilibria. Thermodynamic equilibrium constants were derived by the usual method of extrapolation to zero ionic strength. 1. The ionization of water at temperatures from 75 to 225 degrees C in 0.1, 0.3, 0.5 and 1.0 mol kg-1 KCl solution. pK degrees w = 7229.701 /T + 30.285logT - 85.007 2. The pH calibration of 0.01 and 0.05 mol kg-1 sodium tetraborate at temperatures from 75 to 250 degrees C in O.1, 0.3 and 0.5 mol kg-1 NaCl solution. 0.0l mol kg-1 Sodium Tetraborate Solution pH = -0.4830t1 + 5.5692t2 + 7.7167t3 + 8.6983 0.05 mol kg-1 Sodium Tetraborate Solution pH = -0.0455tl + 8.3987t2 + O.2123t3 8.8156 3. The second dissociation of sulphuric acid at temperatures from 75 to 225 degree C in 0.1, 0.3 and 0.5 mol kg-l KCl solution. pK degrees 2 = 5.3353t1 - 15.9518t2 - 111.4929t3 + 3.8458 pK degrees 2 = 6.1815t*1 + 12.7301t*2. + 3.0660 (up to 150 degrees C) Where the t1 to t3= and t*1 and t*2 are the Clark-Glew temperature variable terms at reference temperatures of 423.15 and 373.15 K respectively2. 4. The acid hydrolysis of K-feldspar to K-mica and quartz at a temperature of 225 degrees C. The determination of the hydrolysis equilibrium constant was limited to one temperature because of the very slow reaction rate at temperatures less than 300 degrees C. log(mK+/mH+) = 4.2 (at 225 degrees C) Where a comparison could be made, the results of this study agreed well with previously published work, with the exception of the second dissociation constant of sulphuric acid at temperatures above 150 degrees C. Accurate values for the molal dissociation constant of the KSO-4 ion pair are required at elevated temperatures before the pK degrees 2 results can be fully evaluated. This research was severely restricted by the unpredictable loss of electrical continuity between the two cell compartments at temperatures above 150 degrees C. The problem appeared to be associated with the non-wettability of the porous Teflon plug which formed the liquid junction.</p>

Prediction of the biological activity of a compound depending on its NH-acidity

Acetamides are building blocks for the synthesis of compounds containing pharmacophores in their structure, manifesting a diverse range of biological activity. The drugs based on these substances possess antidiabetic effect and inhibit blood coagulation. Some of them act as chemosensitizers (i.e., cancer cell inhibitors). However, the full potential of these compounds remains to be fully accomplished. In a previous study, we synthesised acetamides with the RCONHCH (R´) CCl3 general formula (where R = CH3, CH2Cl; R´ = C6H5, C6H4CH3, C6H4OCH3, C6H4OH) and studied their acid-base behaviour. The NH-acidity of the studied acetamides is controlled by the polar effects of substituents. In this paper, the potential biological activity of the previously obtained acetamides is calculated, and the dependence of their biological potential on the NH-acidity values is elucidated. Prediction of biological activity was carried out using the PASS software. An analysis of the types of biological activity occurring in all compounds allowed us to determine a linear dependence between the probability of biological potential and the value of dissociation constant.

Quantitative characterization of Tetraspanin 8 homointeractions in the plasma membrane

The spatial distribution of proteins in cell membranes is crucial for signal transduction, cell communication and membrane trafficking. Members of the Tetraspanin family organize functional protein clusters within the plasma membrane into so-called Tetraspanin-enriched microdomains (TEMs). Direct interactions between Tetraspanins are believed to be important for this organization. However, studies thus far have utilized mainly co-immunoprecipitation methods that cannot distinguish between direct and indirect, through common partners, interactions. Here we study Tetraspanin 8 homointeractions in living cells via quantitative fluorescence microscopy. We demonstrate that Tetraspanin 8 exists in a monomer-dimer equilibrium in the plasma membrane. Tetraspanin 8 dimerization is described by a high dissociation constant (Kd = 14700 ± 1100 Tspan/μm2), one of the highest dissociation constants measured for membrane proteins in live cells. We propose that this high dissociation constant, and thus the short lifetime of the Tetraspanin 8 dimer, is critical for Tetraspanin 8 functioning as a master regulator of cell signaling.

Concentration effect of Sodium Chloride Salt on Benzoic Acid Solubility and Dissociation into Water at 298 K Temperature

In article, we have been reported the study of a concentration effect of sodium chloride (NaCl) salt on benzoic acid solubility and its dissociation in water at 298 K temperature. At this temperature the benzoic acid solubility into water and their dissociation value for six samples in range of 0.00, 0.05, 0.10, 0.30, 0.40 and 0.50 M. Each of these different ionic strength or concentration of sodium chloride is analyzed by titrimetrically against of 0.05 M sodium hydroxide (NaOH) basic solution. The pH of each solution is measured well by using of calibrated pH-meter. Observation reveals that the value of pH of benzoic acid into water at applying temperature is may inversely related with concentration of NaCl. Graphically, the value of ionic strength (I) of that benzoic acid is plotted versus with dissociation constant (Kc) of acid into water at specific 298 K temperature. The value of benzoic acid dissociation constant for given each six concentration of NaCl is found to be -4.169, -4.045, -3.993, -3.885, -3.848 and -3.788, respectively.