期刊
PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS
卷 243, 期 11, 页码 2500-2515出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/pssb.200642096
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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.
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