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The study of the structural behaviour of pure and multi-component lipids atvarious temperatures and the interaction of these multi-component lipids withpharmaceutically important drugs carry huge importance. Here, we investigatedthe phase behaviour of the pure PSPC(1-palmitoyl-2-stearoyl-sn-glycero-3-phosphocholine), and multicomponent PSPCandDSPE-PEG2000(1,2-distearoyl-sn-glycero-3-phosphoethanolamine-N[amino(polyethyleneglycol)-2000]) membranes at seven different temperatures ranging from 280 K to360 K, and calculated their structural properties. We observe a transition fromthe gel phase to the liquid crystalline phase between 320 K and 330 K inagreement with experimental reports for pure PSPC. PSPC remained in the tiltedgel phase L\b{eta}$'$ at 320 K and 310 K, entered the 'mixed ordered' domainwith a partially interdigitated region at 300 K, and finally formed the sub gelphase at 280 K. We studied the self-assembly for the multicomponent PSPC andDSPE-PEG2000 membranes and found the coexistence of ordered and disorderedphases at 320 K. In comparison to the pure PSPC, for multicomponent system,this transition was gradual, and a complete liquid crystalline to gel phasetransformation occurred between 320 K and 310 K. We further studied theinteraction of Paclitaxel with pure PSPC and PEGylated multicomponent lipidbilayers using umbrella sampling technique and observed PEG promotes theinteraction of Paclitaxel with the later one in comparison to the former. Abovethe bilayer transition temperature, Paclitaxel interacts more with the bilayerand enters inside the bilayer easily for both systems. Understanding ofstructural and interaction behaviour of the PEGylated multicomponent lipidbilayers with Paclitaxel will help explore Paclitaxel based drug applicationsin the future.

On the phase behaviour of pure PSPC and PEGylated multi-component lipid and their interaction with Paclitaxel: An all-atom MD study