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

Haider, S.M. and Neidle, S. (2010) Molecular modeling and simulation of G-quadruplexes and quadruplex-ligand complexes. In: G-Quadruplex DNA: Methods and Protocols. Methods in molecular biology (608). Humana Press, NJ, USA, pp. 17-37. ISBN 978-1588299505 . 10.1007/978-1-59745-363-9_2.

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DOI: 10.1007/978-1-59745-363-9_2

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.

Item Type:Book Section
Departments, units and centres:Department of Pharmaceutical and Biological Chemistry > Cancer Research UK Biomolecular Structure Group
ID Code:1794
Journal or Publication Title:G-Quadruplex DNA : Methods and Protocols
Deposited By:Library Staff
Deposited On:04 Feb 2011 09:57
Last Modified:04 Feb 2011 12:46

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