Most proteins perform their biological function by interacting with themselves or other
molecules. Thus, one may obtain biological insights into protein functions, disease …

Proteins are “social molecules.” Recent experimental evidence supports the notion that
large protein aggregates, known as biomolecular condensates, affect structurally and …

The COVID-19 global pandemic is an international health emergency. It is caused by the
SARS-CoV-2 virus, which binds with its trimeric Spike protein to the ACE2 receptor in the …

The binding free energy calculation of protein–ligand complexes is necessary for research
into virus–host interactions and the relevant applications in drug discovery. However, many …

Large language models have greatly enhanced our ability to understand biology and
chemistry, yet robust methods for structure-based drug discovery, quantum chemistry and …

Reliable prediction of free energy changes upon amino acid substitutions (ΔΔ G s) is crucial
to investigate their impact on protein stability and protein–protein interaction. Advances in …

Abstract The SARS-CoV-2 Nucleocapsid (N) protein is responsible for condensation of the
viral genome. Characterizing the mechanisms controlling nucleic acid binding is a key step …

How the protein− protein interactions affect the phase behaviour of protein complexes can
afford technical support for the application of egg white protein in food industry. Here the …

Accurate absolute binding free-energy estimation in silico, following either an alchemical or
a geometrical route, involves several subprocesses and requires the introduction of …

Under the prevailing trend of transitioning from animal proteins to plant protein-based
substitutes, the interaction between these two protein sources is of paramount importance. In …