  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,
utilizing 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.
