Accurate determination of solvation free energies of neutral organic compounds from first principles
Sign Up to like & getrecommendations! Published in 2022 at "Nature Communications"
DOI: 10.1038/s41467-022-28041-0
Abstract: The main goal of molecular simulation is to accurately predict experimental observables of molecular systems. Another long-standing goal is to devise models for arbitrary neutral organic molecules with little or no reliance on experimental data.… read more here.
Keywords: free energies; neutral organic; organic compounds; first principles ... See more keywords
Development and evaluation of two-parameter linear free energy models for the prediction of human skin permeability coefficient of neutral organic chemicals
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Cheminformatics"
DOI: 10.1186/s13321-021-00503-5
Abstract: The experimental values of skin permeability coefficients, required for dermal exposure assessment, are not readily available for many chemicals. The existing estimation approaches are either less accurate or require many parameters that are not readily… read more here.
Keywords: neutral organic; skin permeability; permeability; model ... See more keywords