Revealing selective analytes binding mechanism of PEGylated phospholipid CoPhMoRe by CG Molecular dynamics simulation

Corona phase molecular recognition (CoPhMoRe) uses heteropolymer wrapping nanotube to recognize specific analytes for biosensing applications. Near-infrared fluorescent SWCNT (single walled carbon nanotube) where PEGylated phospholipid adsorbed can detect SARS-CoV-2 nucleocapsid and spike protein rapidly with label free. In this work, using CG (coarse grained) molecular dynamics simulation, PEGylated phospholipids with different hydrophobic tail, PEG length and different end groups with SWCNT were analyzed at various weight percent (wt%) to reveal which conditions provide a good binding space for analytes. According to the simulation results, hydrophobic tails have a very strong tendency to aggregate and the longer hydrophobic tail length, the stronger the clustering effect. As a result, the number of binding sites on the SWCNT surface increases. In addition, when the attraction to the SWCNT surface where lipid clustering occurred is enhanced and sufficient binding sites exist, more analytes can be adsorbed to the SWCNT surface.