QM/MM through the 1990s: The first twenty years of method development and applications

Meiyi Liu, Yingjie Wang, Yakun Chen, Martin J. Field, Jiali Gao

Research output: Contribution to journalReview articlepeer-review

22 Scopus citations

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 languageEnglish (US)
Pages (from-to)1250-1263
Number of pages14
JournalIsrael Journal of Chemistry
Volume54
Issue number8-9
DOIs
StatePublished - Aug 2014

Keywords

  • Biomolecular interactions
  • Computational chemistry
  • Electronic structure
  • Molecular mechanics
  • Quantum mechanics

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