Self-assembly of artificial microtubules

Cheng, S., Aggarwal, A. and Stevens, M. J. (2012) Self-assembly of artificial microtubules. Soft Matter, 8(20), pp. 5666-5678. (doi:10.1039/c2sm25068c)

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Abstract

Understanding the complex self-assembly of biomacromolecules is a major outstanding question. Microtubules are one example of a biopolymer that possesses characteristics quite distinct from standard synthetic polymers that are derived from its hierarchical structure. In order to understand how to design and build artificial polymers that possess features similar to those of microtubules, we have initially studied the self-assembly of model monomers into a tubule geometry. Our model monomer has a wedge shape with lateral and vertical binding sites that are designed to form tubules. We used molecular dynamics simulations to study the assembly process for a range of binding site interaction strengths. In addition to determining the optimal regime for obtaining tubules, we have calculated a diagram of the structures that form over a wide range of interaction strengths. Unexpectedly, we find that the helical tubules form, even though the monomer geometry is designed for nonhelical tubules. We present the detailed dynamics of the tubule self-assembly process and show that the interaction strengths must be in a limited range to allow rearrangement within clusters. We extended previous theoretical methods to treat our system and to calculate the boundaries between different structures in the diagram.

Item Type:Articles
Additional Information:Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-AC04-94AL85000. This research was supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering under Award KC0203010.
Status:Published
Refereed:Yes
Glasgow Author(s) Enlighten ID:Aggarwal, Dr Ankush
Authors: Cheng, S., Aggarwal, A., and Stevens, M. J.
College/School:College of Science and Engineering > School of Engineering > Infrastructure and Environment
Journal Name:Soft Matter
Publisher:Royal Society of Chemistry
ISSN:1744-683X
ISSN (Online):1744-6848

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