Results 141 to 150 of about 275 (175)

Pharmacophore model of immunocheckpoint protein PD-L1 by cosolvent molecular dynamics simulations

Journal of Molecular Graphics and Modelling, 2019
Due to the clinical success of cancer immunotherapy, the design of PD-1/PD-L1 inhibitors has become an area of active research. To date, only five monoclonal antibodies are approved by FDA. Despite the great effort for the development of small molecules and peptides as inhibitors, only one of those has reached clinical trials.
Claudia, Mejías, Osmany, Guirola
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Predicting Cosolvency. 3. Evaluation of the Extended Log-Linear Model

Industrial & Engineering Chemistry Research, 2001
In measurement of the solubility of organic compounds in mixed solvents containing water and miscible cosolvent(s), significant deviations from the widely used log-linear model have been observed. The deviations have been considered to be due mostly to the nonideality of the solvent mixture. In this paper, an approach to extend the log-linear model was
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Modeling the solubility and preferential solvation of gallic acid in cosolvent + water mixtures

Journal of Molecular Liquids, 2016
Abstract The aim of this communication was to expand the results of numerical analyses performed by Dali et al. on their experimental solubility of gallic acid in aqueous mixtures of acetonitrile, 1-propanol and 2-propanol at different temperatures, in terms of the solubility data modeling according to the Jouyban-Acree model and also the evaluation ...
Abolghasem Jouyban, William E. Acree, Fleming Martínez   +2 more
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Cosolvency and Mathematical Modeling Analysis of Chloroxine in Some Binary Solvent System

Journal of Chemical & Engineering Data, 2018
Equilibrium solubilities of chloroxine in binary solvent mixtures of ethyl acetate plus methanol, ethanol, n-propanol, and isopropanol were measured by the static equilibrium method in the temperat...
Hongwei Shi, Yong Xie, Jigui Xu, Xiaojie Zhang, Hongyan Wang   +4 more
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Modeling of ternary solubilities of solids in supercritical carbon dioxide in the presence of cosolvents or cosolutes

The Journal of Supercritical Fluids, 2012
The investigation of ternary solubilities of solids is essential for the efficient design of extraction processes. The ternary solubilities of solids for cosolvent and cosolute systems are complex functions of temperature, pressure and cosolvent/cosolute composition.
Reddy, Sivamohan N, Madras, Giridhar
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UNIFAC Modeling of Cosolvent Phase Partitioning in Nonaqueous Phase Liquid-Water Systems

Journal of Environmental Engineering, 2004
In this study, an existing thermodynamic model was used to predict equilibrium phase partitioning behavior of a cosolvent in a two-phase nonaqueous phase liquid ~NAPL!-water system. The activity coefficients are calculated using the universal quasichemical functional group activity coefficient ~UNIFAC! method.
Kenneth Y. Lee, Catherine A. Peters
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Solubility of Solids in Supercritical Fluids:  Consistency of Data and a New Model for Cosolvent Systems

Industrial & Engineering Chemistry Research, 2000
The ability to correlate and predict the solubility of solids in supercritical fluids is important in the design and evaluation of supercritical extraction processes. However, a review of the literature reveals that solid solubility data obtained by different investigators often do not agree within the reported uncertainties of the measurements.
Janette Mendez-Santiago, Amyn S. Teja
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Solubilization by cosolvents. Establishing useful constants for the log-linear model.

International journal of pharmaceutics, 2002
The purpose of this study was to develop constants for the log-linear cosolvent model, thereby allowing accurate prediction of solubilization in the most common pharmaceutical cosolvents: propylene glycol, ethanol, polyethylene glycol 400, and glycerin.
Jeffrey, Millard, F, Alvarez-Núñez, S, Yalkowsky   +2 more
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Polymer−Water Partition Coefficients of Hydrophobic Compounds for Passive Sampling: Application of Cosolvent Models for Validation

Environmental Science & Technology, 2009
Polymer-water partition coefficients (Kpw) of hexachlorobenzene, 41 polychlorinated biphenyls (PCBs), and 26 polyaromatic hydrocarbons (PAHs) were determined for low-density polyethylene (LDPE) and five different silicone rubbers. Partition coefficients were determined in ultra pure water and in a range of methanol-water mixtures.
Foppe, Smedes, Rinze W, Geertsma, Ton, van der Zande, Kees, Booij   +3 more
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Local Chemical Potential Equalization Model for Cosolvent Effects on Biomolecular Equilibria

The Journal of Physical Chemistry B, 2004
A simple model for describing the effects of cosolvents on biomolecular equilibria in solution is presented. The model is developed using the Kirkwood−Buff theory of solutions and relates changes in the chemical potential of the cosolvent, due to the presence of the solute, to changes in the cosolvent (and water) concentrations in the vicinity of the ...
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