Combining Molecular Dynamics and Machine Learning to Predict Self-Solvation Free Energies and Limiting Activity Coefficients - researchr publication

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Julia Gebhardt, Matthias Kiesel, Sereina Riniker, Niels Hansen. Combining Molecular Dynamics and Machine Learning to Predict Self-Solvation Free Energies and Limiting Activity Coefficients. Journal of Chemical Information and Computer Sciences, 60(11):5319-5330, 2020. [doi]

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