Exploring Chemistry with Electronic Structure Methods by James B. Foresman
Exploring chemistry with electronic structure methods
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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. The article was received on 29 Nov , accepted on 21 Feb and first published on 21 Feb If you are not the author of this article and you wish to reproduce material from it in a third party non-RSC publication you must formally request permission using Copyright Clearance Center.
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