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

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]

Abstract

Abstract is missing.