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Issue 10, 2018
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Molecular simulations of self-assembling bio-inspired supramolecular systems and their connection to experiments

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Abstract

In bionanotechnology, the field of creating functional materials consisting of bio-inspired molecules, the function and shape of a nanostructure only appear through the assembly of many small molecules together. The large number of building blocks required to define a nanostructure combined with the many degrees of freedom in packing small molecules has long precluded molecular simulations, but recent advances in computational hardware as well as software have made classical simulations available to this strongly expanding field. Here, we review the state of the art in simulations of self-assembling bio-inspired supramolecular systems. We will first discuss progress in force fields, simulation protocols and enhanced sampling techniques using recent examples. Secondly, we will focus on efforts to enable the comparison of experimentally accessible observables and computational results. Experimental quantities that can be measured by microscopy, spectroscopy and scattering can be linked to simulation output either directly or indirectly, via quantum mechanical or semi-empirical techniques. Overall, we aim to provide an overview of the various computational approaches to understand not only the molecular architecture of nanostructures, but also the mechanism of their formation.

Graphical abstract: Molecular simulations of self-assembling bio-inspired supramolecular systems and their connection to experiments

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Article information


Submitted
13 Jan 2018
First published
24 Apr 2018

This article is Open Access

Chem. Soc. Rev., 2018,47, 3470-3489
Article type
Review Article

Molecular simulations of self-assembling bio-inspired supramolecular systems and their connection to experiments

P. W. J. M. Frederix, I. Patmanidis and S. J. Marrink, Chem. Soc. Rev., 2018, 47, 3470 DOI: 10.1039/C8CS00040A

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. You can use material from this article in other publications without requesting further permissions from the RSC, provided that the correct acknowledgement is given.

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