Search results for "THERMODYNAMICS"
showing 10 items of 2774 documents
Thermodynamic analysis of binding between drugs and glycosaminoglycans by isothermal titration calorimetry and fluorescence spectroscopy
2007
The thermodynamics of the interaction of positively charged drug molecules with negatively charged glycosaminoglycans (GAGs) is investigated by isothermal titration calorimetry (ITC) and fluorescence spectroscopy. The drugs considered are propranolol hydrochloride, tacrine, and aminacrine, and the polymers used as model GAGs are dextran sulfate, chondroitin sulfate, and hyaluronic acid. The ITC results show that the interaction between drugs and GAGs is via direct binding and that GAGs bind to drugs at one set of sites. Large negative values of heat capacity change (DeltaC(p)) are observed upon binding of GAGs to drugs. Such negative DeltaC(p) is not expected for purely electrostatic intera…
Mapping the network of pathways of CO diffusion in myoglobin.
2010
The pathways of diffusion of a CO molecule inside a myoglobin protein and toward the solvent are investigated. Specifically, the three-dimensional potential of mean force (PMF or free energy) of the CO molecule position inside the protein is calculated by using the single-sweep method in concert with fully resolved atomistic simulations in explicit solvent. The results are interpreted under the assumption that the diffusion of the ligand can be modeled as a navigation on the PMF in which the ligand hops between the PMF local minima following the minimum free energy paths (MFEPs) with rates set by the free energy barriers that need to be crossed. Here, all the local minima of the PMF, the MF…
Mass Transport Analysis of Bicarbonate Buffer: Effect of the CO2–H2CO3 Hydration–Dehydration Kinetics in the Fluid Boundary Layer and the Apparent Ef…
2019
The main buffering system influencing ionizable drug dissolution in the human intestinal fluid is bicarbonate-based; however, it is rarely used in routine pharmaceutical practice due to the volatility of dissolved CO2. The typical pharmaceutical buffers used fail to capture the unique aspects of the hydration-dehydration kinetics of the bicarbonate-CO2 system. In particular, CO2 is involved in a reversible interconversion with carbonic acid (H2CO3), which is the actual conjugate acid of the system, as follows CO2 + H2O ⇌ H2CO3. In contrast to ionization reactions, this interconversion does not equilibrate very rapidly compared to the diffusional processes through a typical fluid diffusion b…
Improved model based on the Weibull distribution to describe the combined effect of pH and temperature on the heat resistance of Bacillus cereus in c…
2003
The effect of pH and temperature on the thermal inactivation of different strains of Bacillus cereus was modeled. Inactivation tests were carried out in carrot broth, following a full factorial design at four levels for temperature (from 90 to 105 degrees C, depending on the strain) and pH (6.2, 5.8, 5.2, and 4.7). Individual inactivation curves were analyzed by applying the Weibull model function (with percent discrepancy close to 20% for most cases), and the effects of pH and temperature on the scale parameter (designated D(beta)) and the shape parameter (beta) were also studied. Temperature and pH did not have a significant effect on the shape parameter (beta). The effect of temperature …
A novel method for harmonic mitigation for single-phase five-level cascaded H-Bridge inverter
2018
The efficiency of a system is a very important parameter for high power electrical drives applications. Moreover, the efficiency of power converters plays a fundamental role. Aim of this work, is to propose a novel selective harmonic mitigation method without solving non-linear equations. Through a very simple approach, the polynomial equations which drive the control angles have been detected for a single-phase five-level cascaded H-Bridge inverter. The obtained polynomial equations can be easily implemented in a digital system to real-time operation. The paper also presents the simulation analysis and experimental validation.
Electrostatic interactions in critical solvents
2011
The subtle interplay between critical phenomena and electrostatics is investigated by considering the effective force acting on two parallel walls confining a near-critical binary liquid mixture with added salt. The ion-solvent coupling can turn a non-critical repulsive electrostatic force into an attractive one upon approaching the critical point. However, the effective force is eventually dominated by the critical Casimir effect, the universal properties of which are not altered by the presence of salt. This observation allows a consistent interpretation of recent experimental data.
The Effect of Metal Cations on the Aqueous Behavior of Dopamine. Thermodynamic Investigation of the Binary and Ternary Interactions with Cd2+, Cu2+ a…
2021
The interactions of dopamine [2-(3,4-Dihydroxyphenyl)ethylamine, (Dop−)] with cadmium(II), copper(II) and uranyl(VI) were studied in NaCl(aq) at different ionic strengths (0 ≤ I/mol dm−3 ≤ 1.0) and temperatures (288.15 ≤ T/K ≤ 318.15). From the elaboration of the experimental data, it was found that the speciation models are featured by species of different stoichiometry and stability. In particular for cadmium, the formation of only MLH, ML and ML2 (M = Cd2+; L = dopamine) species was obtained. For uranyl(VI) (UO22+), the speciation scheme is influenced by the use of UO2(acetate)2 salt as a chemical; in this case, the formation of ML2, MLOH and the ternary MLAc (Ac = acetate) species in a …
Divalent Cations Reduce the pH Sensitivity of OmpF Channel Inducing the PKA Shift of Key Acidic Residues
2011
In contrast to the highly-selective channels of neurophysiology employing mostly the exclusion mechanism, different factors account for the selectivity of large channels. Elucidation of these factors is essential for understanding the permeation mechanisms in ion channels and their regulation in vivo. The interaction between divalent cations and a protein channel, the bacterial porin OmpF, has been investigated paying attention to the channel selectivity and its dependence on the solution pH. Unlike the experiments performed in salts of monovalent cations, the channel is now practically insensitive to pH, being anion selective all over the pH range considered. Electrostatic calculations bas…
A logarithmic fourth-order parabolic equation and related logarithmic Sobolev inequalities
2006
A logarithmic fourth-order parabolic equation in one space dimension with periodic boundary conditions is studied. This equation arises in the context of fluctuations of a stationary nonequilibrium interface and in the modeling of quantum semiconductor devices. The existence of global-in-time non-negative weak solutions and some regularity results are shown. Furthermore, we prove that the solution converges exponentially fast to its mean value in the ``entropy norm'' and in the Fisher information, using a new optimal logarithmic Sobolev inequality for higher derivatives. In particular, the rate is independent of the solution and the constant depends only on the initial value of the entropy.
Kinetic and thermodynamic insights into interaction of erlotinib with epidermal growth factor receptor: Surface plasmon resonance and molecular docki…
2020
Abstract Epidermal growth factor receptor (EGFR) plays an important role in cell proliferation at non-small cell lung cancer (NSCLC). Therefore, targeted therapy of cancer via this kind of receptor is highly interested. Small molecule drugs such as erlotinib and gefitinib inhibit EGFR tyrosine kinase and thus suppress cell proliferation. At this paper, erlotinib interaction with EGFR on the cell surface was studied via surface plasmon resonance (SPR) and molecular docking methods. Kinetic parameters indicated that erlotinib affinity toward EGFR was increased through increment of temperature. The thermodynamic analysis showed that van der Waals and hydrogen binding forces play a major role i…