DFT modeling of biological systems

Simone Raugei, Francesco Luigi Gervasio, Paolo Carloni

Research output: Contribution to journalArticlepeer-review

11 Citations (Scopus)


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.

Original languageEnglish
Pages (from-to)2500-2515
Number of pages16
JournalPhysica Status Solidi (B) Basic Research
Issue number11
Publication statusPublished - Sep 1 2006

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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