Abstract

Advances in theoretical methods, coupled with ever increasing computing power, mean that the techniques of quantum chemistry can now be routinely applied to biological molecules. This review will describe the current state of such calculations, ranging from high accuracy benchmark studies on model systems to efficient but more approximate description of entire macromolecules. Particular focus will be placed on recent developments in local correlation approaches, density functional theory (DFT), and semi-empirical methods, whose favorable scaling with system size bring realistic calculations within reach.

Keywords: Non-covalent interactions, Ab initio methods, Density functional theory, Semi-empirical methods, Nucleic acids, WAVEFUNCTION, Becke’s Half-and-Half functional, amino acid residues, non-local dispersion energy, Self-consistent charge functional tight-binding