The fascination and fear of snakes dates back to time immemorial, with the first scientific
treatise on snakebite envenoming, the Brooklyn Medical Papyrus, dating from ancient Egypt …

Protein-protein interactions (PPIs) underlie the majority of biological processes, signaling,
and disease. Approaches to modulate PPIs with small molecules have therefore attracted …

Quantitative evaluation of binding affinity changes upon mutations is crucial for protein
engineering and drug design. Machine learning‐based methods are gaining increasing …

In protein–ligand binding, only a few residues contribute significantly to the ligand binding.
Quantitative characterization of binding free energies of specific residues in protein–ligand …

The theoretical calculation of protein–protein binding free energy is a grand challenge in
computational biology. Accurate prediction of critical residues along with their specific and …

Pseudomonas aeruginosa is an opportunistic Gram-negative bacterium responsible for
acute and chronic infections in planktonic state or in biofilms. The sessile structures are …

Protein–protein interactions (PPIs) are at the heart of signal transduction and are central to
the function of protein machine in biology. The highly specific protein–protein binding is …

At present, the calculated binding free energy obtained using the molecular
mechanics/Poisson-Boltzmann (Generalized-Born) surface area (MM/PB (GB) SA) method is …

Accurate and efficient computation of protein–protein binding free energy remains a grand
challenge. In this study, we develop a new strategy to achieve efficient calculation for total …

Knowing how proteins make stable complexes enables the development of inhibitors to
preclude protein–protein (P: P) binding. The identification of the specific interfacial residues …