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Molecular Modeling and Simulation of G-Quadruplexes and Quadruplex-Ligand Complexes

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G-Quadruplex DNA

Part of the book series: Methods in Molecular Biology ((MIMB,volume 608))

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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Authors and Affiliations

  1. The Cancer Research UK Biomolecular Structure Group, The School of Pharmacy, University of London, London, UK

    Shozeb Haider & Stephen Neidle

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  1. Shozeb Haider
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  2. Stephen Neidle
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Correspondence to Stephen Neidle .

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Editors and Affiliations

  1. Medical Research, Stowers Institute for, East 50th Street 1000, Kansas City, 64110, U.S.A.

    Peter Baumann

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Haider, S., Neidle, S. (2010). Molecular Modeling and Simulation of G-Quadruplexes and Quadruplex-Ligand Complexes. In: Baumann, P. (eds) G-Quadruplex DNA. Methods in Molecular Biology, vol 608. Humana Press. https://doi.org/10.1007/978-1-59745-363-9_2

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  • DOI: https://doi.org/10.1007/978-1-59745-363-9_2

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  • Publisher Name: Humana Press

  • Print ISBN: 978-1-58829-950-5

  • Online ISBN: 978-1-59745-363-9

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