Hobbs, J.L., Gibb, C.J., Cruickshank, E. et al. (2 more authors) (2024) Rapid conformational analysis of semi-flexible liquid crystals. Liquid Crystals. ISSN 0267-8292
Abstract
We present an approach for rapid conformational analysis of semi-flexible liquid crystals. We use a simple graphical user interface (GUI) tool that leverages rules-based methods for efficient generation of bend-angle distributions, offering a significant improvement over traditional single-conformer analysis. Our methods demonstrated proficiency in approximating molecular shapes comparable to those obtained from molecular dynamics (MD) simulations, albeit with notable deviations in the under sampling of hairpin conformations and oversampling of extended configurations. Re-evaluation of existing data revealed an apparent weak correlation between NTB transition temperatures and bend angles, underscoring the complexity of molecular shapes beyond mere geometry. Furthermore, we integrated this conformational analysis into a pipeline of algorithmic molecular design, utilising a fragment-based genetic algorithm to generate novel cyanobiphenyl-containing materials. This integration opens new avenues for the exploration of liquid crystalline materials, particularly in systems where systematic conformer searches are impractical, such as large oligomeric systems. Our findings highlight the potential and growing importance of computational approaches in accelerating the design and synthesis of next-generation liquid crystalline materials.
Metadata
Item Type: | Article |
---|---|
Authors/Creators: |
|
Copyright, Publisher and Additional Information: | © 2024 The Author(s). Published by Informa UK Limited, trading as Taylor & Francis Group. This is an Open Access article distributed under the terms of the Creative Commons Attribution License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. The terms on which this article has been published allow the posting of the Accepted Manuscript in a repository by the author(s) or with their consent. |
Dates: |
|
Institution: | The University of Leeds |
Academic Units: | The University of Leeds > Faculty of Engineering & Physical Sciences (Leeds) > School of Physics and Astronomy (Leeds) > Soft Matter Physics (Leeds) |
Funding Information: | Funder Grant number MRC (Medical Research Council) MR/W006391/1 |
Depositing User: | Symplectic Publications |
Date Deposited: | 20 Mar 2024 09:23 |
Last Modified: | 16 Apr 2024 14:14 |
Status: | Published online |
Publisher: | Taylor & Francis |
Identification Number: | 10.1080/02678292.2024.2333323 |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:210565 |
Download
Filename: Rapid conformational analysis of semi-flexible liquid crystals.pdf
Licence: CC-BY 4.0