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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

Abstract

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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More information

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

Identifiers

Local EPrints ID: 54184
URI: http://eprints.soton.ac.uk/id/eprint/54184
ISSN: 1468-6783
PURE UUID: e485eaa4-e99f-44cb-a0bf-6319df33b261

Catalogue record

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

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Contributors

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

University divisions

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