DPG Phi
Verhandlungen
Verhandlungen
DPG

Regensburg 2019 – wissenschaftliches Programm

Bereiche | Tage | Auswahl | Suche | Aktualisierungen | Downloads | Hilfe

CPP: Fachverband Chemische Physik und Polymerphysik

CPP 32: Charged Soft Matter, Polyelectrolytes and Ionic Liquids I

CPP 32.6: Vortrag

Mittwoch, 3. April 2019, 10:45–11:00, H13

Competition among metal cations for RNA binding: Results beyond Poisson-Boltzmann theory — •Sergio Cruz-León and Nadine Schwierz — Department of Theoretical Biophysics, Max Planck Institute of Biophysics, Max-von-Laue-Str. 3, 60438 Frankfurt, Germany.

The negative charge of RNA in solution alters the local ionic environment. An accurate modeling of the ionic atmosphere is therefore essential to correctly describe RNA stability, folding or association. In this work, we combine the result from all-atom molecular dynamics simulations with Poisson-Boltzmann theory. Our modeling allows us to capture the microscopic cation-RNA interactions, and to directly compare to ion counting (IC) experiments. For monovalent cations, the experimental competition constants are reproduced without further adjustments. For divalent metal cations, our results indicate that the current atomistic force field for Mg2+ ions overtimes the binding affinity. After optimization the Mg2+ force field based on experimental binding affinity, the experimental IC results can be reproduced without any fitting parameters. Therefore, combining molecular dynamics simulation with optimized ionic force fields and Poisson-Boltzmann theory allows us to gain microscopic insight into the ionic atmosphere and reproduce IC experiments with higher accuracy compared to previous theoretical models.

100% | Mobil-Ansicht | English Version | Kontakt/Impressum/Datenschutz
DPG-Physik > DPG-Verhandlungen > 2019 > Regensburg