An In-Depth Look at DNA Crystals through the Prism of Molecular Dynamics Simulations

TitleAn In-Depth Look at DNA Crystals through the Prism of Molecular Dynamics Simulations
Publication TypeJournal Article
Year of Publication2019
AuthorsKuzmanic, Antonija, Dans Pablo D., and Orozco Modesto
Pagination649 - 663
Date Published03/2019
ISBN Number2451-9294
Keywordsadditives, Crystallization, crystallizing agents, DNA crystals, molecular dynamics simulations, SDG3: Good health and well-being, spermine

SummaryX-ray crystallography is the primary tool for biomolecular structural determination. However, contacts formed through the crystal lattice are known to affect structures, especially for small and flexible molecules such as DNA oligomers, by introducing significant structural changes in comparison to solution. Furthermore, why molecules crystallize in certain symmetry groups, which role crystallization additives play, and whether they are just innocuous and unspecific crystallization catalysts remain unclear. By using one of the currently best-performing DNA force fields and applying significant computational effort, we described the nature of intermolecular forces that stabilize B-DNA crystals in various symmetry groups and solvent environments with an unprecedented level of detail. We showed a tight coupling between the lattice stability and the type of crystallization additives and that certain symmetry groups are stable only in the presence of a specific additive. Additives and crystal contacts induce small but non-negligible changes in the physical properties of DNA.

Short TitleChem