Role of Side-Chain Length and Counterion Mediation on Dimerization of Rigid Sphere-Rod Amphiphiles: A Molecular Dynamics Investigation.

However, a clear trend emerges with increasing side-chain length as the total interaction energy becomes less positive, reflecting a shift toward more favorable interactions.

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Root mean squared deviation (RMSD) of individual amphiphiles during the final 50 ns of production runs corresponding to the postassembly, equilibrated regime shows an increasing trend with side-chain length: 5.13 ± 0.27 Å (C2), 6.41 ± 0.27 Å (C6), 8.28 ± 0.25 Å (C10), and 9.23 ± 0.20 Å (C16) (the RMSD during the all production time from 0 to 100 ns is shown in Figure S12 ).

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