479503 Understanding Self-Assembly of Peptoids with Classical Molecular Dynamics Simulations
We setup several systems of varying size and ion concentration and run these simulations using a three-site water model and an AMBER99sb-ildn forcefield optimized to describe peptoid systems more accurately. We find that aromatic pi-stacking and ion bridging drive clustering between these peptoids. We also observe the rate of aggregation increases and ion bridging dominates in the presence of Ca2+.
These simulations are essential to understanding the self-assembly of peptoids and similar polymers in complex environments.
 Daily, M. D., et al., “Divalent Ion Parameterization Strongly Affects Conformation and Interactions of an Anionic Biomimetic Polymer,” J. Phys. Chem. B, 120 (9), pp. 2198-2208 (2016).
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