Cyanine dyes are known to form large-scale aggregates of various morphologies via spontaneous self-assembly in aqueous solution, akin to chromonic liquid crystals. Atomistic molecular dynamics simulations have been performed on four cyanine dyes: pseudoisocyanine chloride (PIC), pinacyanol chloride (PCYN), 5,5’,6,6’-tetrachloro-1,1’,3,3’- tetraethylbenzimidazolylcarbocyanine chloride (TTBC) and 1,1’-disulfopropyl-3,3’-diethyl-5,5’,6,6’- tetrachloro-benzimidazolylcarbocyanine sodium salt (BIC). Simulations employed an optimised general AMBER force field and demonstrate the organisation of the dyes into stacked structures at dilute concentrations. The thermodynamics of self-assembly was studied by calculating potentials of mean force f...
Using first-principles simulations, we investigated the initial steps of the self-aggregation of the...
Using first-principles simulations, we investigated the initial steps of the self-aggregation of the...
Using first-principles simulations, we investigated the initial steps of the self-aggregation of the...
Using first-principles simulations, we investigated the initial steps of the self-aggregation of the...
This thesis focuses on understanding the aggregation behaviour of lyotropic chromonic liquid crysta...
All‐atom molecular dynamics simulations are performed on two chromonic mesogens in aqueous solution:...
We perform molecular dynamics (MD) simulations of the self-assembly process of pseudoisocyanine dye ...
We perform molecular dynamics (MD) simulations of the self-assembly process of pseudoisocyanine dye ...
We perform molecular dynamics (MD) simulations of the self-assembly process of pseudoisocyanine dye ...
We perform molecular dynamics (MD) simulations of the self-assembly process of pseudoisocyanine dye ...
We perform molecular dynamics (MD) simulations of the self-assembly process of pseudoisocyanine dye ...
We perform molecular dynamics (MD) simulations of the self-assembly process of pseudoisocyanine dye ...
We perform molecular dynamics (MD) simulations of the self-assembly process of pseudoisocyanine dye ...
We perform molecular dynamics (MD) simulations of the self-assembly process of pseudoisocyanine dye ...
Using first-principles simulations, we investigated the initial steps of the self-aggregation of the...
Using first-principles simulations, we investigated the initial steps of the self-aggregation of the...
Using first-principles simulations, we investigated the initial steps of the self-aggregation of the...
Using first-principles simulations, we investigated the initial steps of the self-aggregation of the...
Using first-principles simulations, we investigated the initial steps of the self-aggregation of the...
This thesis focuses on understanding the aggregation behaviour of lyotropic chromonic liquid crysta...
All‐atom molecular dynamics simulations are performed on two chromonic mesogens in aqueous solution:...
We perform molecular dynamics (MD) simulations of the self-assembly process of pseudoisocyanine dye ...
We perform molecular dynamics (MD) simulations of the self-assembly process of pseudoisocyanine dye ...
We perform molecular dynamics (MD) simulations of the self-assembly process of pseudoisocyanine dye ...
We perform molecular dynamics (MD) simulations of the self-assembly process of pseudoisocyanine dye ...
We perform molecular dynamics (MD) simulations of the self-assembly process of pseudoisocyanine dye ...
We perform molecular dynamics (MD) simulations of the self-assembly process of pseudoisocyanine dye ...
We perform molecular dynamics (MD) simulations of the self-assembly process of pseudoisocyanine dye ...
We perform molecular dynamics (MD) simulations of the self-assembly process of pseudoisocyanine dye ...
Using first-principles simulations, we investigated the initial steps of the self-aggregation of the...
Using first-principles simulations, we investigated the initial steps of the self-aggregation of the...
Using first-principles simulations, we investigated the initial steps of the self-aggregation of the...
Using first-principles simulations, we investigated the initial steps of the self-aggregation of the...