Improving the accuracy of the FMO binding affinity prediction of ligand-receptor complexes containing metals.

ABSTRACT: Polarization and charge transfer strongly characterize the ligand-receptor interaction when metal atoms are present, as for the Au(I)-biscarbene/DNA G-quadruplex complexes. In a previous work (J Comput Aided Mol Des2022, 36, 851-866) we used the ab initio FMO2 method at the RI-MP2/6-31G* level of theory with the PCM [1] solvation approach to calculate the binding energy (ΔE^FMO) of two Au(I)-biscarbene derivatives, [Au(9-methylcaffein-8-ylidene)₂]⁺ and [Au(1,3-dimethylbenzimidazole-2-ylidene)₂]⁺, able to interact with DNA G-quadruplex motif. We found that ΔE^FMO and ligand-receptor pair interaction energies (E^INT) show very large negative values making the direct comparison with experimental data difficult and relat

SUBMITTER: Paciotti R 

PROVIDER: S-EPMC10618332 | biostudies-literature | 2023 Dec

REPOSITORIES: biostudies-literature