Issue 21, 2012

Exploring chemistry with the fragment molecular orbital method

Abstract

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 proteinligand 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.

Graphical abstract: Exploring chemistry with the fragment molecular orbital method

Article information

Article type
Perspective
Submitted
29 Nov 2011
Accepted
21 Feb 2012
First published
21 Feb 2012

Phys. Chem. Chem. Phys., 2012,14, 7562-7577

Exploring chemistry with the fragment molecular orbital method

D. G. Fedorov, T. Nagata and K. Kitaura, Phys. Chem. Chem. Phys., 2012, 14, 7562 DOI: 10.1039/C2CP23784A

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