Abstract
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.
Original language | English (US) |
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Pages (from-to) | 1250-1263 |
Number of pages | 14 |
Journal | Israel Journal of Chemistry |
Volume | 54 |
Issue number | 8-9 |
DOIs | |
State | Published - Aug 2014 |
Externally published | Yes |
Bibliographical note
Publisher Copyright:© 2014 Wiley-VCH Verlag GmbH &Co. KGaA, Weinheim.
Keywords
- Biomolecular interactions
- Computational chemistry
- Electronic structure
- Molecular mechanics
- Quantum mechanics