Nonbonded Force Field Parameters from Minimal Basis Iterative Stockholder Partitioning of the Molecular Electron Density Improve CB7 Host-Guest Affinity Predictions.
Duván GonzálezLuis MacayaCarlos Castillo-OrellanaToon VerstraelenStefan Vogt-GeisseEsteban Vöhringer-MartinezPublished in: J. Chem. Inf. Model. (2022)