N. Schwierz

Combining molecular dynamics simulations and X-ray scattering techniques for the accurate treatment of protonation degree and packing of ionizable lipids in monolayers

Adsorbing DNA to mica by cations: Influence of the valency and ion type

The paper investigates how different cations affect DNA adsorption to mica surfaces, finding that K+ and Mg2+/Ca2+ provide strong binding through specific ion-DNA or ion-surface contacts.

Structural Insights on Ionizable Dlin-MC3-DMA Lipids in DOPC Layers by Combining Accurate Atomistic Force Fields, Molecular Dynamics Simulations and Neutron Reflectivity

This study develops and validates force field parameters for MC3 lipids using molecular dynamics and neutron reflectivity experiments to better model lipid nanoparticle structures.

RNA G-quadruplex folding is a multi-pathway process driven by conformational entropy

This study characterizes the folding pathways of RNA G-quadruplexes using simulations and experiments, revealing a multi-pathway process driven by conformational entropy.

Magnesium Force Fields for OPC Water with Accurate Solvation, Ion-Binding, and Water-Exchange Properties: Successful Transfer from SPC/E

This paper transfers Mg2+ force field parameters from SPC/E to OPC water, achieving accurate solvation, ion-binding, and water-exchange properties.

Twisting DNA by Salt

This study investigates how DNA twist changes with ion concentration and identity using single-molecule experiments and simulations, revealing trends in cation-specific effects on DNA structure.

Kinetic pathways of water exchange in the first hydration shell of magnesium: Influence of water model and ionic force field

The paper investigates water exchange mechanisms around Mg2+ using molecular dynamics simulations, showing different reaction pathways based on water models and force fields.

The P1 and P2 helices of the Guanidinium-II riboswitch interact in a ligand-dependent manner

The paper demonstrates ligand- and Mg2+-dependent intrastrand kissing loop formation in the guanidine-II riboswitch using single-molecule FRET and simulations.