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. (c) 2006 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
DFT modeling of biological systems
2006
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. (c) 2006 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.File in questo prodotto:
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