Kuzmanic, A;
Dans, PD;
Orozco, M;
(2019)
An In-Depth Look at DNA Crystals through the Prism of Molecular Dynamics Simulations.
Chem
, 5
(3)
pp. 649-663.
10.1016/j.chempr.2018.12.007.
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Abstract
Almost 90% of biomolecular structures deposited in public databases to date have been determined by X-ray crystallography. The method owes its success partly to the fact that many materials can form crystals; however, it is difficult to know beforehand which specific conditions could facilitate their formation. Thus, optimal crystallization conditions are determined by gradually changing the buffer composition, temperature, and pressure in a trial-and-error manner. Considering how time consuming and costly such an approach is, the field would greatly benefit from knowing how external conditions determine the stability and specific symmetry of given biomolecular crystals, thereby enhancing the efficiency of the crystallization process. Computational methods—such as molecular dynamics simulations—show great potential in this respect, and by studying the behavior of DNA in crystals and the effects crystallization additives have on crystal stability, we lay the foundation for such studies.
| Type: | Article |
|---|---|
| Title: | An In-Depth Look at DNA Crystals through the Prism of Molecular Dynamics Simulations |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1016/j.chempr.2018.12.007 |
| Publisher version: | https://doi.org/10.1016/j.chempr.2018.12.007 |
| Language: | English |
| Additional information: | This version is the author accepted manuscript. For information on re-use, please refer to the publisher’s terms and conditions. |
| Keywords: | molecular dynamics simulations, DNA crystals, crystallization, crystallizing agents, additives, spermine |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences |
| URI: | https://discovery-pp.ucl.ac.uk/id/eprint/10071253 |
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