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Recent years have seen vast improvements in the ability of rigorousquantum-mechanical methods to treat systems of interest to molecular biology.In this review article, we survey common computational methods used to studysuch large, weakly bound systems, starting from classical simulations andreaching to quantum chemistry and density functional theory. We sketch theirunderlying frameworks and investigate their strengths and weaknesses whenapplied to potentially large biomolecules. In particular, density functionaltheory---a framework that can treat thousands of atoms on firm theoreticalground---can now accurately describe systems dominated by weak van der Waalsinteractions. This newfound ability has rekindled interest in using thistried-and-true approach to investigate biological systems of real importance.In this review, we focus on some new methods within density functional theorythat allow for accurate inclusion of the weak interactions that dominatebinding in biological macromolecules. Recent work utilizing these methods tostudy biologically-relevant systems will be highlighted, and a vision for thefuture of density functional theory within molecular biology will be discussed.

Molecular Biology at the Quantum Level: Can Modern Density Functional Theory Forge the Path?