QM/MM methods for biomolecular systems.

  title={QM/MM methods for biomolecular systems.},
  author={Hans Martin Senn and Walter Thiel},
  journal={Angewandte Chemie},
  volume={48 7},
  • H. SennW. Thiel
  • Published 2 February 2009
  • Chemistry, Biology, Physics
  • Angewandte Chemie
Combined quantum-mechanics/molecular-mechanics (QM/MM) approaches have become the method of choice for modeling reactions in biomolecular systems. Quantum-mechanical (QM) methods are required for describing chemical reactions and other electronic processes, such as charge transfer or electronic excitation. However, QM methods are restricted to systems of up to a few hundred atoms. However, the size and conformational complexity of biopolymers calls for methods capable of treating up to several… 

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