Chlorosulfolipid (Danicalipin A) Membrane Structure: Hybrid Molecular Dynamics Simulation Studies

Abstract

Chlorosulfolipids (CSLs) are major components of flagellar membranes in sea algae. Unlike typical biological lipids, CSLs contain hydrophilic sulfate and chloride groups in the hydrocarbon tail; this has deterred the prediction of the CSL membrane structure since 1960. In this study, we combine coarse-grained (CG) and atomistic molecular dynamics (MD) simulations to gain significant insights into the membrane structure of Danicalipin A, which is one of the typical CSLs. It is observed from the CG MD that Danicalipin A lipids form a stable monolayer membrane structure wherein the hydrocarbon moieties are sandwiched by hydrophilic sulfate and chloride groups in both the head and tail regions. On the basis of the mesoscopic structure, we built the corresponding atomistic model to investigate the integrity of the CSL monolayer membrane structure. The monolayer membrane comprising bent lipids shows high thermal stability up to 313 K. The gel–liquid crystalline phase transition is observed around 300 K.

Development of hybrid coarse-grained atomistic models for rapid assessment of local structuring of polymeric semiconductors

“…Another potential advantage of being able to have a CG representation of the side chains is the possibility of performing the integration of the equation of motion with a larger integration time step if the individual monomers are treated as rigid units. 24 Hybrid models have been proposed in different contexts 29,51,52 with a prevalence of applications in biological simulations such as nucleic acids 35,53 and membrane 54 as well as polymers including polyethylene glycol, polystyrene and octanol. [55][56][57][58] However, the choice and definition of acceptable approximations differ for each of the mentioned examples due to their different motivations of study.…”

A method of mild deoxydichlorination of aldehydes catalyzed by Triphenylphosphine oxide

“…[39][40][41][42]. In addition, geminal dichlorides are also encountered as structural motifs in polyhalogenated natural products such as Caldariomycin, Danicalipin A and undecachlorosulfolipids A [43][44][45][46][47][48].…”