A new model for efficient simulation of the dynamics and phase transition of flexible RNAs

What is it about?

We have developed a new intermediate resolution model of condensates of RNA (iConRNA), which represents the RNA molecule at intermediate resolution and includes major types of physical forces such as electrostatics, base pairing, base stacking, and ion interactions. Through careful parameterization using theory, atomistic simulations and experimental data, iConRNA able to provide an efficient and accurate approach for simulating the structure, dynamics and phase separation of flexible RNA molecules. Critically, iConRNA can capture nontrivial sequence, salt, Mg2+ and temperature dependence of RNA phase separation.

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Photo by digitale.de on Unsplash

Photo by digitale.de on Unsplash

Why is it important?

Dynamics RNAs are major drivers of the formation of biomolecular condensates that are now recognized to play crucial roles in myriad cellular functions including RNA storage and processing, stress respones, metabolism, and cellular signaling. We do not yet understand how the interplay of various molecular forces gives rise to the complex phase behaviors of RNAs with and without proteins and other biomolecules. Critically, no RNA model currently exists, either at the coarse-grained or atomistic level, that can capture the complex conformational dynamics of RNAs and study the detailed interplay of base pairing, base stacking, electrostatics, ion interactions and folding in RNA phase transitions. iConRNA fills in this critical gap and represents a major advance in studies of RNA phase separation.

Perspectives