Molecular dynamics (MD) simulations have become increasingly useful in the modern drug
development process. In this review, we give a broad overview of the current application …

Food-derived bioactive peptides (FBPs) are gaining interest due to their great potential in
agricultural byproduct valorization and high-activity peptide screening. The introduction of …

Drug discovery aims to identify potential therapeutic compounds capable of modulating the
activity of specific biological targets. Molecular docking can efficiently support this process …

The coronavirus membrane protein (M) is the most abundant viral structural protein and
plays a central role in virus assembly and morphogenesis. However, the process of M …

The oral protease inhibitor nirmatrelvir is of key importance for prevention of severe
coronavirus disease 2019 (COVID-19). To facilitate resistance monitoring, we studied …

Most steps of drug discovery are now routinely supported and accelerated by computer-
aided drug design tools. Among them, structure-based approaches use the three …

SARS-CoV-2 has been spreading around the world for the past year. Recently, several
variants such as B. 1.1. 7 (alpha), B. 1.351 (beta), and P. 1 (gamma), which share a key …

The rational design of carbon-supported transition-metal single-atom catalysts requires the
precise arrangement of heteroatoms within the single-atom catalysts. However, achieving …

Night-migratory songbirds are remarkably proficient navigators. Flying alone and often over
great distances, they use various directional cues including, crucially, a light-dependent …

Plastics pollution represents a global environmental crisis. In response, microbes are
evolving the capacity to utilize synthetic polymers as carbon and energy sources. Recently …