Characterizing the Interplay between Polymer Solvation and Conformation

Conformational transitions of flexible molecules, especially those driven by hydrophobic effects, tend to be hindered desolvation barriers. For such transitions, it is thus important characterize and understand the interplay between solvation conformation. Using specialized molecular simulations, here we perform a characterization for polymer solvated in water. We find that an external potential, which unfavorably perturbs hydration waters, can trigger coil-to-globule or collapse transition, relative stabilities collapsed extended states quantified strength requisite potential. Our results also provide mechanistic insights into highlighting bottleneck formation sufficiently large cluster, collective dewetting cluster. study octane, nonpolar solvent, interestingly, details transition are qualitatively similar