Lipid-linked oligosaccharides (LLOs) play an important role in the 
N-glycosylation pathway as the donor substrate of oligosaccharyltransferases 
(OSTs), which are responsible for the en bloc transfer of glycan chains onto a 
nascent polypeptide. The lipid component of LLO in both eukarya and archaea 
consists of a dolichol, and an undecaprenol in prokarya, whereas the number of 
isoprene units may change between species. Given the potential relevance of LLOs 
and their related enzymes to diverse biotechnological applications, obtaining 
reliable LLO models from distinct domains of life could support further studies 
on complex formation and their processing by OSTs, as well as protein 
engineering on such systems. In this work, molecular modeling techniques, such 
as quantum mechanics calculations, molecular dynamics simulations, and 
metadynamics were employed to study eukaryotic (Glc3-Man9-GlcNAc2-PP-Dolichol), 
bacterial (Glc1-GalNAc5-Bac1-PP-Undecaprenol), and archaeal 
(Glc1-Man1-Gal1-Man1-Glc1-Gal1-Glc1-P-Dolichol) LLOs in membrane bilayers. 
Microsecond molecular dynamics simulations and metadynamics calculations of LLOs 
revealed that glycan chains are more prone to interact with the membrane lipid 
head groups, while the PP linkages are positioned at the lipid phosphate head 
groups level. The dynamics of isoprenoid chains embedded within the bilayer are 
described, and membrane dynamics and related properties are also investigated. 
Overall, there are similarities regarding the structure and dynamics of the 
eukaryotic, the bacterial, and the archaeal LLOs in bilayers, which can support 
the comprehension of their association with OSTs. These data may support future 
studies on the transferring mechanism of the oligosaccharide chain to an 
acceptor protein.