Molecular Environment-Specific Atomic Charges Improve Binding Affinity Predictions of SAMPL5 Host-Guest Systems - researchr publication related

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Duván González, Luis Macaya, Esteban Vöhringer-Martinez. Molecular Environment-Specific Atomic Charges Improve Binding Affinity Predictions of SAMPL5 Host-Guest Systems. Journal of Chemical Information and Computer Sciences, 61(9):4462-4474, 2021. [doi]

The following publications are possibly variants of this publication:

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

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