Simulations of various hydration levels of lamellar phase 23:2 Diyne PC were performed, and subsequent, serial docking simulations of a tyrosine monomer were replicated for each system in both hydrated and dehydrated states.<br>The goal was to evaluate how hydration impacts self-assembly and crystallization on the surface, and<br>whether or not these simulations, when run sequentially, could determine the answer. It was discovered that hydrated and dehydrated surfaces behave differently, and that<br>headgroup orientation plays a role in the initial docking and self-assembly process of the tyrosine monomer. It was also determined that potential energy as a sole metric<br>for determining whether or not a specific conformation of intermolecular orientation is not entirely useful, and docking scores are likely useful metrics in discriminating between conformations with identical potential energy values. <br>
| Identifer | oai:union.ndltd.org:purdue.edu/oai:figshare.com:article/8011553 |
| Date | 10 June 2019 |
| Creators | John A Biechele-Speziale (6611708) |
| Source Sets | Purdue University |
| Detected Language | English |
| Type | Text, Thesis |
| Rights | GPL 3.0+ |
| Relation | https://figshare.com/articles/THE_EFFECT_OF_WATER_MOLECULES_ON_HEADGROUP_ORIENTATION_AND_SELF-ASSEMBLY_PROPERTIES_OF_NON-COVALENTLY_TEMPLATED_PHOSPHOLIPIDS_/8011553 |
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