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Beyond QM/MM: Fragment Quantum Mechanical Methods

Recent research from the research group of Professor

The 2013 Nobel Prize in Chemistry was awarded to three chemists for their contributions in the early 1970s to combined quantum mechanical and molecular mechanical (QM/MM) methods, a class of multiscale models, to study chemical and biological reactions. In the past 20 years, this approach has matured to become a method of choice for large systems. However, there are also several well-known limitations that cannot be resolved within the framework of either MM or combined QM/MM. In principle, quantum mechanics can provide both reactive and nonreactive potential energy surfaces. Currently, there is a burst of exciting advancement that involves the representation of the entire macromolecular system directly by quantum chemical models. These methods, in one way or another, rely on the partition of a large system into molecular fragments such that the computational cost is reduced.

To highlight recent developments and applications of fragment quantum mechanical methods, a special issue, which was co-edited by professors Jiali Gao from the Department of Chemistry at the University of Minnesota, John Z. H. Zhang from the East China Normal University and NYU-Shanghaim, and Kendall N. Houk from UCLA was just published in Accounts of Chemical Research. These techniques can be used either as an electronic structure theory for macromolecules or as a quantum mechanical force field (QMFF) in molecular dynamics simulations. Both directions represent paradigm-shifting advances in the way that we represent and model complex systems. Read the Special Issue Editorial