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

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

• Seminario, Jorge

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

publisher

• American Chemical Society (ACS)  Publisher

published in

• Journal of Physical Chemistry B  Journal

keywords

• Computational Biology
• Glycine
• Ligands
• Models, Chemical
• Models, Molecular
• Molecular Conformation

PubMed Central ID

• 18181603

Digital Object Identifier (DOI)

• 10.1021/jp0768569

start page

• 1290

end page

• 1292

volume

• 112

issue

• 4

URL

• http://dx.doi.org/10.1021/jp0768569