Systematic Quantum Mechanical Region Determination in QM/MM Simulation.

@article{Karelina2017SystematicQM,
  title={Systematic Quantum Mechanical Region Determination in QM/MM Simulation.},
  author={Maria Karelina and Heather J. Kulik},
  journal={Journal of chemical theory and computation},
  year={2017},
  volume={13 2},
  pages={
          563-576
        }
}
  • M. Karelina, H. Kulik
  • Published 2 January 2017
  • Chemistry, Biology
  • Journal of chemical theory and computation
Hybrid quantum mechanical-molecular mechanical (QM/MM) simulations are widely used in enzyme simulation. Over ten convergence studies of QM/MM methods have revealed over the past several years that key energetic and structural properties approach asymptotic limits with only very large (ca. 500-1000 atom) QM regions. This slow convergence has been observed to be due in part to significant charge transfer between the core active site and the surrounding protein environment, which cannot be… 
Large-scale QM/MM free energy simulations of enzyme catalysis reveal the influence of charge transfer.
  • H. Kulik
  • Physics, Chemistry
    Physical chemistry chemical physics : PCCP
  • 2018
TLDR
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