ONIOM

The ONIOM (our own n-layered integrated molecular orbital and molecular mechanics) is a computational approach developed by Morokuma and co-workers. ONIOM is the hybrid method that enables different ab initio or semi-empirical methods to be applied to different parts of a molecule/system and combined to produce reliable geometry and energy at reduced computational time.[1][2][3]

ONIOM computational approach was found particularly useful for biomolecular systems [4] as well as for transition metal complexes and catalysts.[5]

Codes that support ONIOM

See also

External links

References

  1. S. Dapprich, I. Komaromi, K.S. Byun, K. Morokuma, and M.J. Frisch (1999). "A new ONIOM implementation in Gaussian98. Part I. The calculation of energies, gradients, vibrational frequencies and electric field derivatives". Journal of Molecular Structure: THEOCHEM. 461-462: 1. doi:10.1016/S0166-1280(98)00475-8.
  2. Vreven, T; Morokuma, K (2006). "Chapter 3 Hybrid Methods: ONIOM(QM:MM) and QM/MM". Annual Reports in Computational Chemistry 2: 35. doi:10.1016/S1574-1400(06)02003-2.
  3. Svensson, Mats; Humbel, StéPhane; Froese, Robert D. J.; Matsubara, Toshiaki; Sieber, Stefan; Morokuma, Keiji (1996). "ONIOM: A Multilayered Integrated MO + MM Method for Geometry Optimizations and Single Point Energy Predictions. A Test for Diels−Alder Reactions and Pt(P(t-Bu)3)2+ H2Oxidative Addition". The Journal of Physical Chemistry 100 (50): 19357. doi:10.1021/jp962071j.
  4. Senn, H; Thiel, W (2007). "QM/MM studies of enzymes". Current Opinion in Chemical Biology 11 (2): 182–7. doi:10.1016/j.cbpa.2007.01.684. PMID 17307018.
  5. Ananikov, Valentine P.; Musaev, Djamaladdin G.; Morokuma, Keiji (2010). "Real size of ligands, reactants and catalysts: Studies of structure, reactivity and selectivity by ONIOM and other hybrid computational approaches☆". Journal of Molecular Catalysis A: Chemical 324: 104. doi:10.1016/j.molcata.2010.03.015.
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