title: Molecular modeling and simulation of G-quadruplexes and quadruplex-ligand complexes.
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.
authors.affiliation: The Cancer Research UK Biomolecular Structure Group, The School of Pharmacy, University of London, London, UK.
authors.forename: Shozeb
authors.initials: S
authors.lastname: Haider
authors.forename: Stephen
authors.initials: S
authors.lastname: Neidle
mesh_terms: D003198:Computer Simulation; D004247:DNA / Q000737:chemistry*; D054856:G-Quadruplexes; D006147:Guanine / Q000737:chemistry*; D006801:Humans; D008024:Ligands; D008958:Models, Molecular; D013816:Thermodynamics
chemical_list: D008024:Ligands; D006147:Guanine; D004247:DNA