Biological systems are particularly challenging to model with first-principles quantum mechanical methods. This difficulty arises both from the size of the bio-molecules and from the complexity of the phenomena in which they are involved. Yet many problems of great biological interest can be treated only by first-principle methods. Here we outline the state-of-the art of ab initio (Density Functional Theory, DFT) biological modeling by presenting a brief survey of new trends in the development of algorithms as well as few representative applications.
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics