Calculations of the Stabilization Energies of the Building Blocks of Biomacromolecules

摘要

Non-covalent interactions play an important role in chemistry, physics and especially in biodisciplines. They determine structure of biomacromolecules like DNA and proteins and are responsible for molecular recognition process. Theoretical evaluation of interaction energies is difficult and perturbation as well as variation (supermolecular) methods are briefly described. Accurate interaction energies are obtained by complete basis set limit calculations providing large portion of correlation energy is covered (e.g. by performing the CCSD(T) calculations). A role of H-bonding and stacking interactions in stabilization of DNA and proteins is described and an importance of London dispersion energy is pointed out.