Protein-Ligand Interaction Energies from Quantum-Chemical Fragmentation Methods: Upgrading the MFCC-Scheme with Many-Body Contributions.

ABSTRACT: Quantum-chemical fragmentation methods offer an attractive approach for the accurate calculation of protein-ligand interaction energies. While the molecular fractionation with conjugate caps (MFCC) scheme offers a rather straightforward approach for this purpose, its accuracy is often not sufficient. Here, we upgrade the MFCC scheme for the calculation of protein-ligand interactions by including many-body contributions. The resulting fragmentation scheme is an extension of our previously developed MFCC-MBE(2) scheme [J. Comput. Chem. 2023, 44, 1634-1644]. For a diverse test set of protein-ligand complexes, we demonstrate that by upgrading the MFCC scheme with many-body contributions, the error in protein-ligand interaction energies can be reduced significantly, and one genera

SUBMITTER: Vornweg JR 

PROVIDER: S-EPMC11613497 | biostudies-literature | 2024 Nov

REPOSITORIES: biostudies-literature