Electron-correlated fragment-molecular-orbital calculations for biomolecular and nano systems

Recent developments in the fragment molecular orbital (FMO) method for theoretical formulation, implementation, and application to nano and biomolecular systems are reviewed. The FMO method has enabled ab initio quantum-mechanical calculations for large molecular systems such as protein-ligand compl...

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Bibliographic Details
Published in:Physical chemistry chemical physics : PCCP 2014-06, Vol.16 (22), p.131-1344
Main Authors: Tanaka, Shigenori, Mochizuki, Yuji, Komeiji, Yuto, Okiyama, Yoshio, Fukuzawa, Kaori
Format: Article
Language:English
Subjects:
Biochemistry
Chemistry, Pharmaceutical
Computation
Computational efficiency
Descriptions
Dynamical systems
Electrons
Fragmentation
Mathematical analysis
Models, Molecular
Nanostructure
Nanotechnology
Proteins - chemistry
Quantum Theory
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Summary:Recent developments in the fragment molecular orbital (FMO) method for theoretical formulation, implementation, and application to nano and biomolecular systems are reviewed. The FMO method has enabled ab initio quantum-mechanical calculations for large molecular systems such as protein-ligand complexes at a reasonable computational cost in a parallelized way. There have been a wealth of application outcomes from the FMO method in the fields of biochemistry, medicinal chemistry and nanotechnology, in which the electron correlation effects play vital roles. With the aid of the advances in high-performance computing, the FMO method promises larger, faster, and more accurate simulations of biomolecular and related systems, including the descriptions of dynamical behaviors in solvent environments. The current status and future prospects of the FMO scheme are addressed in these contexts. One can perform the interaction energy analysis of protein-ligand systems in atomic detail on the basis of the fragment molecular orbital method.
ISSN:1463-9076
1463-9084
DOI:10.1039/c4cp00316k