화학공학소재연구정보센터
Journal of Physical Chemistry B, Vol.112, No.4, 1290-1292, 2008
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.