Introduction: The molecular mechanics energies combined with the Poisson–Boltzmann or
generalized Born and surface area continuum solvation (MM/PBSA and MM/GBSA) methods …

Proteins tendency to bind to one another in a highly specific manner forming stable
complexes is fundamental to all biological processes. A better understanding of complex …

The intercalation process of binding doxorubicin (DOX) in DNA is studied by extensive MD
simulations. Many molecular factors that control the binding affinity of DOX to DNA to form a …

Background The details of the functional interaction between G proteins and the G protein
coupled receptors (GPCRs) have long been subjected to extensive investigations with …

Protein–protein binding is one of the critical events in biology, and knowledge of proteic
complexes three‐dimensional structures is of fundamental importance for the biochemical …

Understanding protein–protein association and being able to determine the crucial residues
responsible for their association (hot-spots) is a key issue with huge practical applications …

Substitution mutations in protein–protein interfaces can have a substantial effect on binding,
which has consequences in basic and applied biomedical research. Experimental …

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 …

Protein-protein interactions (PPIs) are fundamental to cellular signaling and transduction
which marks them as attractive therapeutic drug development targets. What were once …

Background Conservation of the spatial binding organizations at the level of physico-
chemical interactions is important for the formation and stability of protein-protein complexes …