The physical picture of the fragment molecular orbital (FMO) method is described on the
basis of a many‐body expansion with terms describing the polarization of isolated …

In the past decade, developments of computational technology around density functional
theory (DFT) calculations have considerably increased the system sizes which can be …

Inhibitors to interfere protein-protein interactions (PPI) between programmed cell death 1
(PD-1) and programmed death ligand-1 (PD-L1) block evasion of cancers from immune …

Protein–protein interactions (PPIs) are essential for the function of many proteins. Aberrant
PPIs have the potential to lead to disease, making PPIs promising targets for drug discovery …

Dipeptidyl peptidase IV (DPP-4) enzyme is responsible for the degradation of incretins that
stimulates insulin secretion and hence inhibition of DPP-4 becomes an established …

A new era of medical technology in cancer treatment is a directly specific modification of
gene expression in tumor cells by nucleic acid delivery. Currently, the main challenge to …

Highlights•This review highlights the role of the hybrid quantum mechanics/molecular
mechanics (QM/MM) technique in the drug design process.•It discusses the methodological …

The optimization of compounds' binding affinity for a biological target is a crucial aspect of
the drug development process. Being able to accurately predict binding energies in advance …

The accurate prediction of binding free energy is a major challenge in structure-based drug
design. Quantum mechanics (QM)-based approaches show promising potential in predicting …