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QM/MM: what have we learned, where are we, and where do we go from here?

Theoretical Chemistry Accounts volume 117, Article number: 185 (2007) Cite this article

Abstract

This paper briefly reviews the current status of the most popular methods for combined quantum mechanical/molecular mechanical (QM/MM) calculations, including their advantages and disadvantages. There is a special emphasis on very general link-atom methods and various ways to treat the charge near the boundary. Mechanical and electric embedding are contrasted. We consider methods applicable to gas-phase organic chemistry, liquid-phase organic and organometallic chemistry, biochemistry, and solid-state chemistry. Then we review some recent tests of QM/MM methods and summarize what we learn about QM/MM from these studies. We also discuss some available software. Finally, we present a few comments about future directions of research in this exciting area, where we focus on more intimate blends of QM with MM.

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Authors and Affiliations

  1. Chemistry Department and Supercomputing Institute, University of Minnesota, 207 Pleasant Street SE, Minneapolis, MN, 55455-0431, USA

    Hai Lin & Donald G. Truhlar

  2. Chemistry Department, University of Colorado at Denver, PO Box 173364, Denver, CO, 80217, USA

    Hai Lin

Authors
  1. Hai Lin
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  2. Donald G. Truhlar
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Correspondence to Hai Lin or Donald G. Truhlar.

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Contribution to the Proceedings of the 10th Electronic Computational Chemistry Conference

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Lin, H., Truhlar, D.G. QM/MM: what have we learned, where are we, and where do we go from here?. Theor Chem Acc 117, 185 (2007). https://doi.org/10.1007/s00214-006-0143-z

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  • DOI: https://doi.org/10.1007/s00214-006-0143-z

Keywords

  • Boundary treatment
  • Combined QM/MM
  • Electrostatic interactions
  • Embedding scheme
  • Link atom
  • Multi-configuration molecular mechanics
  • Potential energy surfaces