A theoretical scheme to systematically describe correlated (network-like) interactions
between molecular fragments is proposed within the framework of the fragment molecular …

In structure-based drug design, the fragment molecular orbital (FMO) method, which can
quantitatively evaluate interaction energy with high accuracy, helps identify critical amino …

Proteins are vital components of living systems, serving as building blocks, molecular
machines, enzymes, receptors, ion channels, sensors, and transporters. Protein-protein …

We have developed a fragment interaction analysis based on local MP2 (FILM) in the
context of the fragment molecular orbital (FMO) scheme. The primary purpose of this work is …

There are several difficulties in performing large‐scale quantum‐mechanical calculations:
molecular modeling, result visualization, and analysis of results in terms of well‐defined …

We have developed a visualized cluster analysis of protein− ligand interaction (VISCANA)
that analyzes the pattern of the interaction of the receptor and ligand on the basis of …

Abstract Inter-Fragment Interaction Energies (IFIEs) obtained by Fragment Molecular Orbital
(FMO) method can quantitatively measure the effective interactions between ligand and …

Accurate computational estimate of the protein–ligand binding affinity is of central
importance in rational drug design. To improve accuracy of the molecular mechanics (MM) …

The fragment molecular orbital (FMO) method is an efficient quantum chemical calculation
technique for large biomolecules, dividing each into smaller fragments and providing …

A visualization method for inter-fragment interaction energies (IFIEs) of biopolymers is
presented on the basis of the fragment molecular orbital (FMO) method. The IFIEs …