Protein–protein interactions (PPIs) govern all biological processes. Some small molecules
modulate PPIs through induced protein proximity. In particular, molecular glue degraders …

Recent success stories suggest that in silico protein–ligand binding free-energy calculations
are approaching chemical accuracy. However, their widespread application remains limited …

Molecular glues are a class of small molecules that stabilize the interactions between
proteins. Naturally occurring molecular glues are present in many areas of biology where …

Investigating protein–protein interactions is crucial for understanding cellular biological
processes because proteins often function within molecular complexes rather than in …

Calculating the standard binding free energies of protein–protein and protein–ligand
complexes from atomistic molecular dynamics simulations in explicit solvent is a problem of …

Molecular dynamics (MD) simulations of biophysical systems require accurate modeling of
their native environment, ie, aqueous ionic solution, as it critically impacts the structure and …

Breast cancer, a heterogeneous disease, is among the most frequently diagnosed diseases
and is the second leading cause of death due to cancer among women after lung cancer …

The drug discovery and research for an anti-COVID-19 drug has been ongoing despite
repurposed drugs in the market. Over time, these drugs were discontinued due to side …

Staphylococcus aureus is a major foodborne bacterial pathogen. Early detection of S.
aureus is crucial to prevent infections and ensure food quality. The iron‐regulated surface …

The World Health Organization has put drug resistance in tuberculosis on its list of
significant threats, with a critical emphasis on resolving the genetic differences in …