Estimation of the environmental properties of compounds from chromatographic measurements and the solvation parameter model
CF Poole, TC Ariyasena, N Lenca - Journal of Chromatography A, 2013 - Elsevier
This article provides an overview of chromatographic methods as surrogate models for
environmental processes and for the determination of descriptors for compounds of …
environmental processes and for the determination of descriptors for compounds of …
Development of Abraham Model Correlations for Solute Transfer into the tert-Butyl Acetate Mono-Solvent and Updated Equations for Both Ethyl Acetate and Butyl …
L Longacre, E Wu, C Yang, M Zhang, S Sinha… - Liquids, 2022 - mdpi.com
Experimental solubilities were determined for 31 solid nonelectrolyte organic compounds
dissolved in tert-butyl acetate at 298.15 K. Results of the experimental measurements were …
dissolved in tert-butyl acetate at 298.15 K. Results of the experimental measurements were …
Structural bases of norovirus RNA dependent RNA polymerase inhibition by novel suramin-related compounds
R Croci, M Pezzullo, D Tarantino, M Milani, SC Tsay… - PloS one, 2014 - journals.plos.org
Noroviruses (NV) are+ ssRNA viruses responsible for severe gastroenteritis; no effective
vaccines/antivirals are currently available. We previously identified Suramin (9) as a potent …
vaccines/antivirals are currently available. We previously identified Suramin (9) as a potent …
Comparative assessment of computational methods for the determination of solvation free energies in alcohol‐based molecules
SA Martins, SF Sousa - Journal of Computational Chemistry, 2013 - Wiley Online Library
The determination of differences in solvation free energies between related drug molecules
remains an important challenge in computational drug optimization, when fast and accurate …
remains an important challenge in computational drug optimization, when fast and accurate …
A generalized G-SFED continuum solvation free energy calculation model
An empirical continuum solvation model, solvation free energy density (SFED), has been
developed to calculate solvation free energies of a molecule in the most frequently used …
developed to calculate solvation free energies of a molecule in the most frequently used …
Updated Abraham model correlations to describe enthalpies of solvation of solutes dissolved in heptane, cyclohexane and N, N-dimethylformamide
J Huang, S Eddula, P Tirumala, T Casillas… - … and Chemistry of …, 2021 - Taylor & Francis
ABSTRACT A search of the published chemical and engineering literature found enthalpy of
solution data for an additional 71, 39 and 46 organic compounds dissolved in heptane …
solution data for an additional 71, 39 and 46 organic compounds dissolved in heptane …
Computational classification models for predicting the interaction of compounds with hepatic organic ion importers
Hepatic transporters, a major determinant of pharmacokinetics, have been used to profile
drug properties like efficacy. Among hepatic transporters, importers alter the concentration of …
drug properties like efficacy. Among hepatic transporters, importers alter the concentration of …
Development of predictive expressions for infinite dilution activity coefficients, molar solubilities and partition coefficients for solutes dissolved in 2-pyrrolidone based …
A gas chromatographic headspace analysis method was used to experimentally determine
gas-to-liquid partition coefficients and infinite dilution activity coefficients for two saturated (2 …
gas-to-liquid partition coefficients and infinite dilution activity coefficients for two saturated (2 …
Incorporation of hydrogen bond angle dependency into the generalized solvation free energy density model
S Ma, S Hwang, S Lee, WE Acree Jr… - Journal of Chemical …, 2018 - ACS Publications
To describe the physically realistic solvation free energy surface of a molecule in a solvent, a
generalized version of the solvation free energy density (G-SFED) calculation method has …
generalized version of the solvation free energy density (G-SFED) calculation method has …