publicaciones seleccionadas

• artículo académico

  • Nonbonded Force Field Parameters from MBIS Partitioning of the Molecular Electron Density Improve Binding Affinity Predictions of the T4-Lysozyme Double Mutant.  JOURNAL OF CHEMICAL INFORMATION AND MODELING.  64(8):3269-3277. 2024
  • 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 MODELING.  62(17):4162-4174. 2022
  • Molecular Environment-Specific Atomic Charges Improve Binding Affinity Predictions of SAMPL5 Host-Guest Systems.  JOURNAL OF CHEMICAL INFORMATION AND MODELING.  61(9):4462-4474. 2021