Conformations of peptoids in nanosheets result from the interplay of backbone energetics and intermolecular interactions
[2];
[4];
- Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, CA 94720,
- Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, CA 94720,, Department of Chemical Engineering &, Materials Science, University of California, Irvine, Irvine, CA 92697,
- Center for Genomics and Systems Biology, New York University Abu Dhabi, Abu Dhabi, United Arab Emirates,
- School of Chemical &, Biomolecular Engineering, Georgia Institute of Technology, Atlanta, GA 30332
- Department of Chemical Engineering &, Materials Science, University of California, Irvine, Irvine, CA 92697,
The conformations adopted by the molecular constituents of a supramolecular assembly influence its large-scale order. At the same time, the interactions made in assemblies by molecules can influence their conformations. Here we study this interplay in extended flat nanosheets made from nonnatural sequence-specific peptoid polymers. Nanosheets exist because individual polymers can be linear and untwisted, by virtue of polymer backbone elements adopting alternating rotational states whose twists oppose and cancel. Using molecular dynamics and quantum mechanical simulations, together with experimental data, we explore the design space of flat nanostructures built from peptoids. We show that several sets of peptoid backbone conformations are consistent with their being linear, but the specific combination observed in experiment is determined by a combination of backbone energetics and the interactions made within the nanosheet. Our results provide a molecular model of the peptoid nanosheet consistent with all available experimental data and show that its structure results from a combination of intra- and intermolecular interactions.
- Research Organization:
- Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Grant/Contract Number:
- AC02-05CH11231; DTRA10027-1587
- OSTI ID:
- 1437093
- Alternate ID(s):
- OSTI ID: 1506309
- Journal Information:
- Proceedings of the National Academy of Sciences of the United States of America, Journal Name: Proceedings of the National Academy of Sciences of the United States of America Vol. 115 Journal Issue: 22; ISSN 0027-8424
- Publisher:
- Proceedings of the National Academy of SciencesCopyright Statement
- Country of Publication:
- United States
- Language:
- English
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