The conformations adopted by an amphiphile alters its dipole moment and can  influence the weak long-range intermolecular interactions that influence amphiphile supramolecular assembly. Yet the local interactions about an amphiphile, including solvation and polar co-solute also modulate long-range interactions and adapt to the amphiphile conformation, often in ways that are poorly understood. Within this work we adopt a multipronged approach that examines the conformational states of amphiphiles in addition to the local solvent and co-solute response, identifying new correlations for understanding amphiphile aggregation. To achieve this, we have employed time-lagged independent component analysis, a Bayesian Markov State Model, transition path theory and well-tempered meta-dynamics.

Bayesian Markov state model reveals conformational dependent solvation alters amphiphile self-assembly

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