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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