Molecular dynamics simulations of DNA and its complexes

Khalid, S. and Rodger, P.M. (2004) Molecular dynamics simulations of DNA and its complexes. Progress in Reaction Kinetics and Mechanism, 29, (3), 167-186. (doi:10.3184/007967404777726232).


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This article describes how classical molecular simulation methods are being used to gain a molecular-level understanding of the interaction mechanisms responsible for DNA-ligand recognition, and that govern the response of DNA to ligand binding. Case studies using a variety of different ligands-including small pharmaceutical drugs, proteins and lipids—are used to illustrate the power of modern molecular dynamics simulation methods for understanding how we may control the function and structure of DNA.

Item Type: Article
Digital Object Identifier (DOI): doi:10.3184/007967404777726232
ISSNs: 1468-6783 (print)
Related URLs:
Keywords: b-dna,molecular dynamics, i-125-labeled hoechst-33258, supramolecular cylinder, nucleic acids, crystal-structure, dna-ligand interactions, force-field, molecular recognition, particle mesh ewald, dna, hoechst, nucleic-acids, minor-groove binding, cisplatin, repressor operator complex, major groove, sequence specificity, molecular simulation, netropsin
Subjects: Q Science
Q Science > QD Chemistry
Divisions : University Structure - Pre August 2011 > School of Chemistry
ePrint ID: 54184
Accepted Date and Publication Date:
Date Deposited: 05 Aug 2008
Last Modified: 31 Mar 2016 12:33

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