Mechanically heterogeneous DNA oligo-Catenanes
ORAL
Abstract
Atomistic molecular dynamics simulations are conducted on aqueous ionic solutions containing catenated pairs of double-stranded DNA (dsDNA) minicircles1,2 that feature flexible single-stranded (ssDNA) segments along their contour. Effective pair interaction potentials are evaluated as functions of the center-of-mass separation between the heterogeneous minicircles. The effects of ion type, ionic strength, and ssDNA segment length on the resulting effective interactions are systematically analyzed. The results provide fundamental insight into how localized flexibility modulates the structural dynamics, rotational behavior, and emergent functionalities of DNA-based nanostructures.
REFERENCES
(1) Alexiou, T. S.; Alatas, P. V.; Tsalikis, D. G.; Mavrantzas, V. G. Conformational and Dynamic Properties of Short DNA Minicircles in Aqueous Solution from Atomistic Molecular Dynamics Simulations. Macromolecules 2020, 53 (14).
(2) Alexiou, T. S.; Likos, C. N. Effective Interactions between Double-Stranded DNA Molecules in Aqueous Electrolyte Solutions: Effects of Molecular Architecture and Counterion Valency. Journal of Physical Chemistry B 2023, 127 (31).
REFERENCES
(1) Alexiou, T. S.; Alatas, P. V.; Tsalikis, D. G.; Mavrantzas, V. G. Conformational and Dynamic Properties of Short DNA Minicircles in Aqueous Solution from Atomistic Molecular Dynamics Simulations. Macromolecules 2020, 53 (14).
(2) Alexiou, T. S.; Likos, C. N. Effective Interactions between Double-Stranded DNA Molecules in Aqueous Electrolyte Solutions: Effects of Molecular Architecture and Counterion Valency. Journal of Physical Chemistry B 2023, 127 (31).
*This research was funded in part by the Austrian Science Fund (FWF) [10.55776/RIC4065024]
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Presenters
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Terpsichori Alexiou
- University of Vienna