Identifying receptor-ligand interactions through an ab initio approach. Academic Article uri icon


  • We have demonstrated a qualitative relation between the electric characteristics and binding affinity of a complex receptor-ligand; a large binding affinity correlates with a large charge transfer. This allows us to analyze binding interactions of any complex using small computational resources with acceptable reliability of the results.

published proceedings

  • J Phys Chem B

author list (cited authors)

  • Salazar, P. F., & Seminario, J. M.

citation count

  • 8

complete list of authors

  • Salazar, Pablo F||Seminario, Jorge M

publication date

  • January 2008