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Formation of Ordered Biomolecular Structures by the Self-assembly of Short Peptides
Published on: November 21, 2013
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Molecular dynamics simulations reveal disruptive self-assembly in dynamic peptide libraries
I R Sasselli1, I P Moreira, R V Ulijn
1Department of Pure & Applied Chemistry, WestCHEM, University of Strathclyde, 295 Cathedral Street, Glasgow, G1 1XL, UK. tell.tuttle@strath.ac.uk sasselli89@googlemail.com.
Organic & Biomolecular Chemistry
|July 27, 2017
Summary
Dynamic peptide libraries (DPLs) can create novel biomaterials. However, interactions between different peptide sequences can disrupt self-assembly, impacting material discovery. Understanding these disruptions is key for designing new supramolecular structures.
Area of Science:
- Supramolecular chemistry
- Biomaterials science
- Computational chemistry
Background:
- Unmodified self-assembling peptides are promising for functional biomaterials.
- Dynamic peptide libraries (DPLs) select self-assembling sequences from mixtures using proteases.
- Previous studies indicated sequence interactions in DPLs can disrupt self-assembly outcomes.
Purpose of the Study:
- To investigate the impact of sequence interactions on DPL outcomes using molecular dynamics simulations.
- To understand how precursor interactions affect the yield of self-assembled peptide structures.
- To elucidate the role of species concentration in mediating disruptive self-assembly effects.
Main Methods:
- Coarse-grained molecular dynamics (CG-MD) simulations were employed.
- Simulations analyzed DPLs of phenylalanine (F2) and leucine (L2) dipeptides, both separately and in mixtures.
- The formation yield of hexapeptides was assessed under varying conditions.
Main Results:
- CG-MD simulations confirmed that interactions between different peptide precursors disrupt hexapeptide formation in mixed DPLs.
- The extent of this disruption is dependent on the relative concentrations of the different peptide species.
- Separate L2 and F2 libraries yield hexapeptides (L6 and F6), but mixtures show reduced yields.
Conclusions:
- Inter-species interactions significantly influence self-assembly in DPLs, affecting material discovery.
- Concentration-dependent disruptive effects must be considered in dynamic combinatorial chemistry.
- Integrated computational and experimental approaches offer a powerful strategy for discovering novel supramolecular peptide nanostructures.
