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Updated: Aug 12, 2025
09:34
Synthesis of Information-bearing Peptoids and their Sequence-directed Dynamic Covalent Self-assembly
Published on: February 6, 2020
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How neocarcerand Octacid4 self-assembles with guests into irreversible noncovalent complexes and what accelerates the
1Computer-Aided Molecular Design Laboratory, Mayo Clinic, Rochester, MN, USA. camdl1@icloud.com.
Communications Chemistry
|January 25, 2023
Summary
Cram's Octacid4 capsule self-assembly with guests is initiated by exterior interactions, leading to portal expansion for entry and contraction for secure binding. Engaging specific host and guest conformations accelerates this process.
Area of Science:
- Supramolecular chemistry
- Molecular dynamics simulations
- Chemical self-assembly
Background:
- Cram's Octacid4 supramolecular capsule exhibits irreversible, noncovalent self-assembly with small molecules at room temperature.
- The precise mechanisms and acceleration factors for Octacid4-guest self-assembly are not well understood.
Purpose of the Study:
- To elucidate the distinct self-assembly pathways between Octacid4 and small-molecule guests.
- To identify factors that accelerate the self-assembly process.
Main Methods:
- Utilized unrestricted, unbiased molecular dynamics simulations.
- Captured and analyzed 81 unique Octacid4•guest self-assembly pathways.
Main Results:
- Self-assembly initiates with guest interaction at the Octacid4 cavity portal exterior, increasing portal collisions and enabling guest entry.
- Assembly completes with portal contraction upon guest docking, preventing egress.
- Assembly is accelerated by utilizing populated host and guest conformations for exterior interactions, enhancing collision frequency.
Conclusions:
- The findings explain the role of exterior binding sites in fast enzymes and small molecule-protein interactions.
- Suggests potential for developing fast-assembling irreversible noncovalent complexes for applications in materials science, data storage, molecular sensing, and therapeutics.
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