Molecular modeling and simulation of G-quadruplexes and quadruplex-ligand complexes.

@article{Haider2010MolecularMA,
  title={Molecular modeling and simulation of G-quadruplexes and quadruplex-ligand complexes.},
  author={Shozeb M. Haider and Stephen Neidle},
  journal={Methods in molecular biology},
  year={2010},
  volume={608},
  pages={17-37}
}
Methods for the molecular modeling and simulation of G-quadruplex structures and their drug/ligand complexes are discussed, and a range of protocols is presented for undertaking a variety of tasks including model-building, ligand docking, dynamics simulation, continuum solvent modeling, energetic calculations, principal component analysis, and quantum chemical computations. The scope and limitations of these approaches are discussed. 

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