Abstract
An IMOMM (Integrated Molecular Orbital Molecular Mechanics) -as special case of Morokuma’s ONIOM (Our N-layered Integrated Molecular Orbital Molecular Mechanics) method- implementation will be presented emphasizing the importance of proper treatment of the QM/MM borderline region. Based on calculations carried out on small peptides the effect of different kinds of coupling schemes was analysed. Introducing electronic embedding between layers requires attention, especially when coupling similar to the ”traditional” QM/MM (Quantum Mechanics/Molecular Mechanics) is applied for electrostatics, in order to count all the important electrostatics energy terms and avoid (or decrease) double counting. A selected example (the study of the transglutamination reaction of blood coagulation FactorXIII) will be given in order to demonstrate the performance of the method.
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Komáromi, I., Muszbek, L. (2002). Application of the IMOMM (Integrated Molecular Orbital Molecular Mechanics) Method for Biopolymers. In: Buzaneva, E., Scharff, P. (eds) Frontiers of Multifunctional Nanosystems. NATO Science Series, vol 57. Springer, Dordrecht. https://doi.org/10.1007/978-94-010-0341-4_2
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DOI: https://doi.org/10.1007/978-94-010-0341-4_2
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