A Coarse-Grained Molecular Dynamics Simulation Using NAMD Package to Reveal Aggregation Profile of Phospholipids Self-Assembly in Water

Table 1

Formation of aggregate structures of 256 phospholipid molecules during 160 ns simulation.

Phospholipid species	Aggregate structure	Total energy; (kcal/mol)	Occurrence time; (𝑡initial--𝑡final) ns	Lifetime; (ns)
DLPE	Liposome	−26,282	5.6–85.6	80
	Planar bilayer	−26,614	155–160	5
DLPS	Liposome	−26,221	5.6–9.6	4
	Planar bilayer	−26,643	141.6–160	18.4
DOPE	Liposome	−25,910	21.6–45.6	24
	Def. liposome	−26,281	69.6–117.6	48
	Planar bilayer	−26,822	138.4–160	21.6
DOPS	Liposome	−26,640	8.8–133.6	124.8
	Def. liposome	−26,681	141.6–160	18.4
DLiPE	Liposome	−26,040	16–48	32
	Def. liposome	−26,249	80–160	80
DLiPS	Liposome	−26,880	13.6–85.6	72
	Def. liposome	−27,123	101.6–160	58.4
DLiPC	Liposome	−26,147	4.8–20.0	15.2
	Def. liposome	−26,358	37.6–160	122.4