Intermolecular interaction energies provide important insight into chemical systems by allowing us to study the relationship between predicted energies and the physical and chemical properties observe
Photolyase enzyme absorbs blue light to repair the damaged DNA through a cyclic electron transfer reaction.A description of the underlying mechanism has proven to be a challenging issue for both exper
Local density approximation plus the Hubbard U correction(LDA+U) method is widely used in first-principles studies of strongly correlated systems,as it can give qualitatively(and sometimes,semi-quanti
Epidermal growth factor receptor(EGFR) is a cell membrane receptor consisting of an extracellular Ligand binding domain and an intracellular tyrosine kinase domain[1].
An accurate model for calculating the free energy of binding of small molecules with receptor proteins is the Holy Grail in computer aided drug discovery and design.
Hydrogen bonds play an important role in biological macromolecular systems.It is utmost important to accurately and rapidly estimate the strength of such interactions.