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Computational Methods to Study G-Quadruplex-Ligand Complexes

Haider, S; (2018) Computational Methods to Study G-Quadruplex-Ligand Complexes. Journal of the Indian Institute of Science , 98 (3) pp. 325-339. 10.1007/s41745-018-0083-3. Green open access

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Abstract

Quadruplexes are four-stranded DNA or RNA structures formed from tandem repeats of guanine-rich sequences. They are present throughout the genome, namely at telomeres, in promoter and untranslated regions of important genes. Quadruplexes are thermodynamically stable structures and once formed can be a hindrance to cellular processes like transcription, translation, replication among others. Based on these findings, it has been proposed that small molecules can be used to selectively bind and stabilise quadruplexes. In this review, we explore computational methods that can be used to study quadruplex–ligand interactions. These methods not only provide interpretation of experimental data but also generate information that cannot be accessed by experimental methods.

Type: Article
Title: Computational Methods to Study G-Quadruplex-Ligand Complexes
Open access status: An open access version is available from UCL Discovery
DOI: 10.1007/s41745-018-0083-3
Publisher version: https://doi.org/10.1007/s41745-018-0083-3
Language: English
Additional information: This article is distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/ licenses/by/4.0/), which permits unrestricted use, distribution, and reproduction in any medium, provided you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made.
Keywords: Science & Technology, Multidisciplinary Sciences, Science & Technology - Other Topics, TELOMERIC G-QUADRUPLEX, DNA G-QUADRUPLEX, MOLECULAR-DYNAMICS SIMULATIONS, AMBER FORCE-FIELD, RANGE ELECTROSTATIC INTERACTIONS, MICROSECOND TIME-SCALE, STRUCTURE-BASED DESIGN, DRUG DISCOVERY, CRYSTAL-STRUCTURE, CATION-BINDING
UCL classification: UCL > Provost and Vice Provost Offices
UCL > Provost and Vice Provost Offices > School of Life and Medical Sciences
UCL > Provost and Vice Provost Offices > School of Life and Medical Sciences > Faculty of Life Sciences
UCL > Provost and Vice Provost Offices > School of Life and Medical Sciences > Faculty of Life Sciences > UCL School of Pharmacy
UCL > Provost and Vice Provost Offices > School of Life and Medical Sciences > Faculty of Life Sciences > UCL School of Pharmacy > SoP Pharmaceutical and Bio Chemistry
URI: http://discovery.ucl.ac.uk/id/eprint/10056050
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