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