Počet záznamů: 1
Sensitivity of the RNA Structure to Ion Conditions as Probed by Molecular Dynamics Simulations of Common Canonical RNA Duplexes
- 1.0571531 - BFÚ 2024 RIV US eng J - Článek v odborném periodiku
Kührová, P. - Mlýnský, Vojtech - Otyepka, M. - Šponer, Jiří - Banáš, P.
Sensitivity of the RNA Structure to Ion Conditions as Probed by Molecular Dynamics Simulations of Common Canonical RNA Duplexes.
Journal of Chemical Information and Modeling. Roč. 63, č. 7 (2023), s. 2133-2146. ISSN 1549-9596. E-ISSN 1549-960X
Grant CEP: GA ČR(CZ) GA23-05639S
Institucionální podpora: RVO:68081707
Klíčová slova: AMBER FORCE-FIELD * NUCLEIC-ACIDS * CATION-BINDING
Obor OECD: Analytical chemistry
Impakt faktor: 5.6, rok: 2022
Způsob publikování: Open access
https://pubs.acs.org/doi/10.1021/acs.jcim.2c01438
RNA molecules play a key role in countless biochemical processes. RNA interactions, which are of highly diverse nature, are determined by the fact that RNA is a highly negatively charged polyelectrolyte, which leads to intimate interactions with an ion atmosphere. Although RNA molecules are formally single-stranded, canonical (Watson-Crick) duplexes are key components of folded RNAs. A double-stranded (ds) RNA is also important for the design of RNA-based nanostructures and assemblies. Despite the fact that the description of canonical dsRNA is considered the least problematic part of RNA modeling, the imperfect shape and flexibility of dsRNA can lead to imbalances in the simulations of larger RNAs and RNA-containing assemblies. We present a comprehensive set of molecular dynamics (MD) simulations of four canonical A-RNA duplexes. Our focus was directed toward the characterization of the influence of varying ion concentrations and of the size of the solvation box. We compared several water models and four RNA force fields. The simulations showed that the A-RNA shape was most sensitive to the RNA force field, with some force fields leading to a reduced inclination of the A-RNA duplexes. The ions and water models played a minor role. The effect of the box size was negligible, and even boxes with a small fraction of the bulk solvent outside the RNA hydration sphere were sufficient for the simulation of the dsRNA.
Trvalý link: https://hdl.handle.net/11104/0346082
Počet záznamů: 1