A physical model of interactions in the fragment molecular orbital method

Dmitri Fedorov
Research Center for Computational Design of Advanced Functional Materials (CD-FMat), National Institute of Advanced Industrial Science and Technology (AIST), 1-1-1 Umezono, Tsukuba, Japan
Mercredi 25 Juillet 2018, 11h00
bibliothèque LCT, tour 12 - 13, 4^ème étage

Properties such as the energy in the fragment molecular orbital (FMO) method are obtained in a series by adding the values for fragments to the contributions of fragment conglomerates (fragment-fragment interactions). The fragmentation takes advantage of the locality and accelerates quantum-mechanical calculations of large molecular systems. FMO has been applied to proteins up to about 20,000 atoms using MP2 and nano-materials up to about 1,000,000 atoms using DFTB. FMO code is available in GAMESS-US free of charge. A review of the FMO method with a focus on the physical insight gained from properties of fragments in the gas phase and solution will be accompanied by a summary of chemical applications, including drug design and the effect of the coupling between vibrations in proteins on IR spectra.
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References :
[1] D. G. Fedorov, The fragment molecular orbital method: theoretical development, implementation in GAMESS, and applications. WIREs Comput. Mol. Sci. 2017, 7, e1322.
[2] https://staff.aist.go.jp/d.g.fedorov/fmo/main.html