Solvation free energy arithmetic for small organic molecules
Sign Up to like & getrecommendations! Published in 2023 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.27081
Abstract: Solvent‐mediated interactions contribute to ligand binding affinities in computational drug design and provide a challenge for theoretical predictions. In this study, we analyze the solvation free energy of benzene derivatives in water to guide the… read more here.
Keywords: arithmetic small; free energy; solvation free; solvation ... See more keywords
Comparison Study of Polar and Nonpolar Contributions to Solvation Free Energy.
Sign Up to like & getrecommendations! Published in 2017 at "Journal of chemical information and modeling"
DOI: 10.1021/acs.jcim.7b00368
Abstract: In this study, we compared the contributions of polar and nonpolar interactions to the solvation free energy of a solute in solvent, which is decomposed into four different terms based on the nature of interactions:… read more here.
Keywords: solvation free; polar nonpolar; study; solvent ... See more keywords
A Polarization-Consistent Model for Alcohols to Predict Solvation Free Energies
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Chemical Information and Modeling"
DOI: 10.1021/acs.jcim.9b01005
Abstract: Classical nonpolarizable models, normally based on a combination of Lennard-Jones sites and point charges, are extensively used to model thermodynamic properties of fluids, including solvation. An important shortcoming of these models is that they do… read more here.
Keywords: solvation free; solvation; free energies; polarization ... See more keywords
New Hybrid Method for the Calculation of the Solvation Free Energy of Small Molecules in Aqueous Solutions.
Sign Up to like & getrecommendations! Published in 2019 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.8b00615
Abstract: The ability to accurately predict the solvation free energies of ionic species using the appropriate thermodynamic cycle is of great importance in many areas of chemistry and biochemistry. To improve the accuracy of calculating solvation… read more here.
Keywords: calculation solvation; solvation free; free energy; solvation ... See more keywords
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