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Nonbonded Force Field Parameters from Minimal Basis Iterative Stockholder Partitioning of the Molecular Electron Density Improve CB7 Host-Guest Affinity Predictions

Duván González, Luis Macaya, Carlos Castillo-Orellana, Toon Verstraelen, Stefan Vogt-Geisse, Esteban Vöhringer-Martinez. Nonbonded Force Field Parameters from Minimal Basis Iterative Stockholder Partitioning of the Molecular Electron Density Improve CB7 Host-Guest Affinity Predictions. Journal of Chemical Information and Computer Sciences, 62(17):4162-4174, 2022. [doi]

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