A quantum mechanical approach to ligand binding - Calculation of ligand-protein binding affinities for stromelysin-1 (MMP-3) inhibitors

作者：Li Jian^*; Reynolds Charles H

来源：Canadian Journal of Chemistry, 2009, 87(10): 1480-1484.

DOI：10.1139/V09-129

• ligand-protein binding affinities
• stromelysin-1 inhibitors
• matrix metalloproteinase
• linear-scaling quantum calculation

Linear-scaling quantum mechanical method was applied to calculate binding affinities of six stromelysin-1 (MMP-3) inhibitors with two different zinc binding groups (ZBGs). The entire protein and ligand-protein complexes were calculated using PM5 Hamiltonian, which enables the treatment of metal ion coordination, bond forming/breaking, and proton/charge transfers associated with the ligand binding process by the self-consistent field method. The calculated binding energies reproduce the binding-affinity trend observed experimentally.

• 出版日期2009-10