title: Identifying receptor-ligand interactions through an ab initio approach.
abstract: 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.
authors.affiliation: Department of Chemical Engineering, Texas A&M University, College Station, Texas 77843, USA.
authors.forename: Pablo F
authors.initials: PF
authors.lastname: Salazar
authors.forename: Jorge M
authors.initials: JM
authors.lastname: Seminario
mesh_terms: D019295:Computational Biology; D005998:Glycine / Q000737:chemistry; D008024:Ligands; D008956:Models, Chemical; D008958:Models, Molecular; D008968:Molecular Conformation
chemical_list: D008024:Ligands; D005998:Glycine