The 2013 Nobel Prize in Chemistry was awarded to the authors of the first two publications utilizing the concept of combined quantum mechanical and molecular mechanical (QM/MM) methods. In celebrating this great event in computational chemistry, we review the early development of combined QM/MM techniques and the associated events that took place through the mid-1990s. We also offer some prospects for the future development of quantum mechanical techniques for macromolecular systems.
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© 2014 Wiley-VCH Verlag GmbH &Co. KGaA, Weinheim.
- Biomolecular interactions
- Computational chemistry
- Electronic structure
- Molecular mechanics
- Quantum mechanics