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  • Title: Molecular modeling and simulation of G-quadruplexes and quadruplex-ligand complexes.
    Author: Haider S, Neidle S.
    Journal: Methods Mol Biol; 2010; 608():17-37. PubMed ID: 20012413.
    Abstract:
    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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