Exploring chemistry with the fragment molecular orbital method

The fragment molecular orbital (FMO) method makes possible nearly linear scaling calculations of large molecular systems, such as water clusters, proteins and DNA. In particular, FMO has been widely used in biochemical applications involving protein-ligand binding and drug design. The method has bee...

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Bibliographic Details
Published in:Physical chemistry chemical physics : PCCP 2012-06, Vol.14 (21), p.7562-7577
Main Authors: Fedorov, Dmitri G, Nagata, Takeshi, Kitaura, Kazuo
Format: Article
Language:English
Subjects:
Algorithms
Biochemistry
Chemistry
Computation
Design engineering
DNA - chemistry
Drug Design
Exact sciences and technology
Fragmentation
General and physical chemistry
Ligands
Mathematical models
Models, Molecular
Molecular orbitals
Nanotechnology
Protein Binding
Proteins - chemistry
Quantum Theory
Solvents
Wave functions
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Summary:The fragment molecular orbital (FMO) method makes possible nearly linear scaling calculations of large molecular systems, such as water clusters, proteins and DNA. In particular, FMO has been widely used in biochemical applications involving protein-ligand binding and drug design. The method has been efficiently parallelized suitable for petascale computing. Many commonly used wave functions and solvent models have been interfaced with FMO. We review the historical background of FMO, and summarize its method development and applications. Method development and applications of FMO to various chemical systems are reviewed.
ISSN:1463-9076
1463-9084
DOI:10.1039/c2cp23784a