What are the Principles Controlling Biomimetic Heteropolymer Secondary Structure? (Final Technical Report)

Technical Report · Tue May 28 04:00:00 EDT 2024

DOI:https://doi.org/10.2172/2367328· OSTI ID:2367328

Shirts, Michael ^[1]

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1. Univ. of Colorado, Boulder, CO (United States)

The goal of the project was to develop improved theories to understand how nonbiological oligomers could be designed to cooperatively fold into 3D structures. These studies would lay the groundwork for materials made of such molecules, making it possible to create controlled and ordered materials for electron transport, efficient protein-like catalysts that work under extreme conditions, and sensors with highly-specific chemical responsiveness. Two different simulation thrusts were investigated, one focused on programs to identify stable low energy folded structures at a coarse-level of description of oligomers, and another to calculate thermodynamics of such oligomers. We used these theories to answer several specific questions about what properties of oligomers lead to cooperative transitions, and to identify how oligomer knots could serve as secondary structure elements. We also carried out significant collaborative investigation with Dr. Samuel Gellman (UW-Madison, National Academy of Sciences member) on stability for foldamers of interest to them. Only one of the experimentally tested foldamers stably folded, which was indicated by simulations as being the most likely to fold. Finally, we developed new theoretical descriptions of foldamers, showing how cooperativity was determined primarily by the entropy difference between the folded and unfolded state. The research did not answer all questions laid out in the original proposal but laid the groundwork for later efforts to design folded oligomers materials with high switchability.

• Research Organization: Univ. of Colorado, Boulder, CO (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES)
• DOE Contract Number: SC0018651
• OSTI ID: 2367328
• Report Number(s): DOE-CUBOULDER--SC0018651
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
cooperativity
foldamers
oligomers