Molecular Environment-Specific Atomic Charges Improve Binding Affinity Predictions of SAMPL5 Host-Guest Systems. - Duván González; Luis Macaya; Esteban Vöhringer-Martinez (J. Chem. Inf. Model., 2021)

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 (J. Chem. Inf. Model., 2022)

Nonbonded Force Field Parameters from MBIS Partitioning of the Molecular Electron Density Improve Binding Affinity Predictions of the T4-Lysozyme Double Mutant. - Luis Macaya; Duván González; Esteban Vöhringer-Martinez (J. Chem. Inf. Model., 2024)