As one of the most successful therapeutic target families, G protein-coupled receptors
(GPCRs) have experienced a transformation from random ligand screening to knowledge …

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 …

Recently, molecular generation models based on deep learning have attracted significant
attention in drug discovery. However, most existing molecular generation models have …

The prevalence of a novel β-coronavirus (SARS-CoV-2) was declared as a public health
emergency of international concern on 30 January 2020 and a global pandemic on 11 …

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

Fragment molecular orbital (FMO) method is a powerful computational tool for structure‐
based drug design, in which protein–ligand interactions can be described by the inter …

We developed the world's first web-based public database for the storage, management,
and sharing of fragment molecular orbital (FMO) calculation data sets describing the …

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 …

Herein, we introduce a new strategy to estimate binding free energies using end-state
molecular dynamics simulation trajectories. The method is adopted from linear interaction …