Title:

Thermodynamics of RNA Adsorption on Cationic Lipid Bilayers

In this work, we employed all-atom molecular dynamics (MD) and non-equilibrium steered molecular dynamics (SMD) simulations to quantify the thermodynamics of RNA adsorption onto bn lipid membrane. Our chain-level analysis demonstrated that all RNA sequences spontaneously adsorb to the membrane interface, driven predominantly by electrostatic. To rigorously define the binding free energy, we performed 15 independent constant-velocity pulling simulations per system and reconstructed the Potential of Mean Force (PMF) profiles using Jarzynski’s equality. The resulting free energy landscapes reveal deep minima ranging from -3.1 to -6.1 kcal/mol located within the lipid headgroup region, confirming that adsorption is thermodynamically favorable and significantly exceeds thermal fluctuations.

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