Characterizing the Interplay between Polymer Solvation and Conformation.

@article{Dhabal2021CharacterizingTI,
  title={Characterizing the Interplay between Polymer Solvation and Conformation.},
  author={Debdas Dhabal and Zhitong Jiang and Akash Pallath and Amish J. Patel},
  journal={The journal of physical chemistry. B},
  year={2021}
}
Conformational transitions of flexible molecules, especially those driven by hydrophobic effects, tend to be hindered by desolvation barriers. For such transitions, it is thus important to characterize and understand the interplay between solvation and conformation. Using specialized molecular simulations, here we perform such a characterization for a hydrophobic polymer solvated in water. We find that an external potential, which unfavorably perturbs the polymer hydration waters, can trigger a… 
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