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

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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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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Keywords

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