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Rapid conformational analysis of semi-flexible liquid crystals.

Hobbs, J.L.; Gibb, C.J.; Cruickshank, E.; Walker, R.; Mandle, R.J.


J.L. Hobbs

C.J. Gibb

R. Walker

R.J. Mandle


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.


HOBBS, J.L., GIBB, C.J., CRUICKSHANK, E., WALKER, R. and MANDLE, R.J. 2024. Rapid conformational analysis of semi-flexible liquid crystals. Liquid crystals [online], Latest Articles. Available from:

Journal Article Type Article
Acceptance Date Mar 18, 2024
Online Publication Date Apr 9, 2024
Deposit Date Apr 15, 2024
Publicly Available Date May 3, 2024
Journal Liquid crystals
Print ISSN 0267-8292
Electronic ISSN 1366-5855
Publisher Taylor and Francis
Peer Reviewed Peer Reviewed
Keywords Liquid crystal; Nematic; Twist-bend; Conformer
Public URL
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HOBBS 2024 Rapid conformational analysis (VOR) (7.9 Mb)

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Copyright Statement
© 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 (, which permits non-commercial re-use, distribution, and reproduction in any medium, provided the original work is properly cited, and is not altered,
transformed, or built upon in any way.

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