Hybrid quantum/classical docking of covalent and non-covalent ligands with Attracting Cavities.

ABSTRACT: Ligand-protein docking aims to predict how a ligand binds to a biological macromolecule and is a fundamental technique in structure-based computer-aided drug design. However, accurately modeling covalent binding, metal coordination, and polarization effects remains challenging for classical docking algorithms. Here, we present an extension of our Attracting Cavities docking algorithm that enables hybrid quantum mechanical/molecular mechanical (QM/MM) calculations at various levels of theory. To evaluate its performance, we benchmarked the method on three diverse datasets covering non-covalent drug-target complexes, covalent complexes, and hemoprotein complexes, using both semi-empirical and density functional theory approaches. The results demonstrate that QM/MM docking is especially advan

SUBMITTER: Goullieux M 

PROVIDER: S-EPMC12657515 | biostudies-literature | 2025 Nov

REPOSITORIES: biostudies-literature