Computational Analysis of Alkoxy-Azoxybenzene Liquid Crystals: A Comparative Investigation with Experimental Data for Bioinformatics Applications
M. B. Nandaprakash, V V Manju, J Mahadev, Mejanrao Sushma, R. Somashekar · International Journal of Bioinformatics Research and Applications · 2024
Through computational modelling, we have gained valuable insights into the homologous series of liquid crystalline materials. Our study involved comparing the computational results with reported experimental values for several members of the series. We focused on various parameters, including lattice energy, orientational order parameter, moduli, stress-strain behaviour, Helmholtz free energy, orientational distribution function, zero-point energy, and molecular polarisabilities. The primary motivation behind this study was to unravel the intricate inter- and intra-molecular interactions that govern the range and nature of mesophases observed in these compounds. We are excited to report that our results align with this objective, highlighting the significance of our findings in this direction. Knowledge of these compounds finds applications in sensitive nucleic acid detection, label-free protein analysis, and the development of biocompatible sensors for real-time cellular monitoring.