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NMR-Based Fragment Screening in a Minimum Sample but Maximum Automation Mode
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RI-MP3 calculations of biomolecules based on the fragment molecular orbital method

Takeshi Ishikawa1, Kota Sakakura2, Yuji Mochizuki3,4

  • 1Department of Molecular Microbiology and Immunology, Graduate School of Biomedical Sciences, Nagasaki University, 1-12-4 Sakamoto, Nagasaki 852-8523, Japan.

Journal of Computational Chemistry
|October 3, 2018
PubMed

Keywords:
biomoleculeelectron correlationfragment molecular orbital methodresolution of the identity approximationthird-order Møller-Plesset perturbation theory

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