Jump to main content
Jump to site search

Issue 21, 2012
Previous Article Next Article

Exploring chemistry with the fragment molecular orbital method

Author affiliations

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

Back to tab navigation

Publication details

The article was received on 29 Nov 2011, accepted on 21 Feb 2012 and first published on 21 Feb 2012


Article type: Perspective
DOI: 10.1039/C2CP23784A
Phys. Chem. Chem. Phys., 2012,14, 7562-7577

  •   Request permissions

    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

Search articles by author

Spotlight

Advertisements