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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), pp. 167-186. (doi:10.3184/007967404777726232).

Record type: Article


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.

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Published date: 2004
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


Local EPrints ID: 54184
ISSN: 1468-6783
PURE UUID: e485eaa4-e99f-44cb-a0bf-6319df33b261

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Date deposited: 05 Aug 2008
Last modified: 17 Jul 2017 14:36

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Author: S. Khalid
Author: P.M. Rodger

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