Toward On-The-Fly Quantum Mechanical/Molecular Mechanical (QM/MM) Docking: Development and Benchmark of a Scoring Function

@article{Chaskar2014TowardOQ,
  title={Toward On-The-Fly Quantum Mechanical/Molecular Mechanical (QM/MM) Docking: Development and Benchmark of a Scoring Function},
  author={Prasad Chaskar and Vincent Zoete and Ute F. R{\"o}hrig},
  journal={Journal of chemical information and modeling},
  year={2014},
  volume={54 11},
  pages={3137-52}
}
We address the challenges of treating polarization and covalent interactions in docking by developing a hybrid quantum mechanical/molecular mechanical (QM/MM) scoring function based on the semiempirical self-consistent charge density functional tight-binding (SCC-DFTB) method and the CHARMM force field. To benchmark this scoring function within the EADock DSS docking algorithm, we created a publicly available dataset of high-quality X-ray structures of zinc metalloproteins ( http://www… CONTINUE READING
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