effects of temperature and percentage of organic modifier were studied on retention and selectivity in rp-hplc using solvation parameter model. the system constants were determined by multiple linear regression analysis from experimental values in the retention factor for a group of different solutes with known descriptors by computer using the program spss/pc. the experimental results showed t...

effects of temperature and percentage of organic modifier were studied on retention and selectivity in rp-hplc using solvation parameter model. the system constants were determined by multiple linear regression analysis from experimental values in the retention factor for a group of different solutes with known descriptors by computer using the program spss/pc. the experimental results showed t...

the effect of sds (0.03-0.07 m) and brij-35(0-0.003 m) concentrations and temperature on retention parameters of 30 solutes in micellar reversed- phase liquid chromatography systems were studied using solvation parameter model. the system constants were determined by multiple linear regression analysis from experimental values of the retention factors with known descriptors by computer using th...

Effects of temperature and percentage of organic modifier were studied on retention and selectivity in RP-HPLC using solvation parameter model. The system constants were determined by multiple linear regression analysis from experimental values in the retention factor for a group of different solutes with known descriptors by computer using the program SPSS/PC. The experimental results showed t...

Differential geometry (DG) based solvation models are a new class of variational implicit solvent approaches that are able to avoid unphysical solvent-solute boundary definitions and associated geometric singularities, and dynamically couple polar and non-polar interactions in a self-consistent framework. Our earlier study indicates that DG based non-polar solvation model outperforms other meth...

Atomic radii and charges are two major parameters used in implicit solvent electrostatics and energy calculations. The optimization problem for charges and radii is underdetermined, leading to uncertainty in the values of these parameters and in the results of solvation energy calculations using these parameters. This paper presents a new method for quantifying this uncertainty in implicit solv...

Studying the properties of the solvent around proteins, we propose a much more sophisticated model of solvation than temperature-independent pairwise interactions between monomers, as is used commonly in lattice representations. We applied our model of solvation to a 16-monomer chain constrained on a two-dimensional lattice. We compute a phase diagram function of the temperature and a solvent p...

Octanol-to-water solvation free energies of acetyl amino amides (Ac-X-amides) [Fauchère, J.L., & Pliska, V. (1983) Eur. J. Med. Chem. --Chim. Ther. 18,369] form the basis for computational comparisons of protein stabilities by means of the atomic solvation parameter formalism of Eisenberg and McLachlan [(1986) Nature 319, 199]. In order to explore this approach for more complex systems, we have...

separation and capture of carbon dioxide from the flue gas of power plants in order to reduceenvironmental damages has always been of interest to researchers. in this study, aqueous solution ofmethylamine was used as an absorbent for co2 capture. in order to study this reaction, densityfunctional theory (dft) was employed at the level of b3lyp/6-311++g(d,p) by using theconductor-like polarizabl...