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DFT modeling of biological systems
Author(s) -
Raugei Simone,
Gervasio Francesco Luigi,
Carloni Paolo
Publication year - 2006
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.200642096
Subject(s) - ab initio , density functional theory , computer science , quantum , nanotechnology , statistical physics , computational chemistry , chemistry , physics , materials science , quantum mechanics
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. (© 2006 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)