The use of computational methods in drug discovery research has increased substantially in
recent years. Computational chemistry techniques, such as quantum chemical calculations …

Due to the COVID-19 pandemic, researchers have attempted to identify complex structures
of the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) spike glycoprotein (S …

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 …

A novel in silico drug design procedure is described targeting the Main protease (Mpro) of
the SARS-CoV-2 virus. The procedure combines molecular docking, molecular dynamics …

Visualization of the interfacial electrostatic complementarity (VIINEC) is a recently developed
method for analyzing protein–protein interactions using electrostatic potential (ESP) …

The frozen domain (FD) approximation with the fragment molecular orbital (FMO) method is
efficient for partial geometry optimization of large systems. We implemented the FD …

SARS-CoV-2 is the causative agent of coronavirus (known as COVID-19), the virus causing
the current pandemic. There are ongoing research studies to develop effective therapeutics …

By the splendid advance in computation power realized with the Fugaku supercomputer, it
has become possible to perform ab initio fragment molecular orbital (FMO) calculations for …

To improve virtual screening for drug discovery, we present a collaborative approach
between explainable artificial intelligence (AI) and simplified chemical interaction scores to …

The SARS-CoV-2 virus initiates infection of human cells by recognizing the human
angiotensin-converting enzyme 2 (ACE2) with the receptor binding domain (RBD) of the …