DFT modeling of biological systems

Simone Raugei, Francesco Luigi Gervasio, Paolo Carloni

Research output: Contribution to journalArticle

10 Citations (Scopus)

Abstract

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
Volume243
Issue number11
DOIs
Publication statusPublished - Sep 2006

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Biological systems
Density functional theory
density functional theory
Molecules
trends
molecules

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Electronic, Optical and Magnetic Materials

Cite this

DFT modeling of biological systems. / Raugei, Simone; Gervasio, Francesco Luigi; Carloni, Paolo.

In: Physica Status Solidi (B) Basic Research, Vol. 243, No. 11, 09.2006, p. 2500-2515.

Research output: Contribution to journalArticle

Raugei, Simone ; Gervasio, Francesco Luigi ; Carloni, Paolo. / DFT modeling of biological systems. In: Physica Status Solidi (B) Basic Research. 2006 ; Vol. 243, No. 11. pp. 2500-2515.
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