. Author manuscript; available in PMC: 2018 Jul 26.

Published in final edited form as: Phys Chem Chem Phys. 2017 Jul 26;19(29):19289–19299. doi: 10.1039/c7cp01941f

Table 1.

Details of bilayer membrane systems employed for accelerated molecular dynamics (aMD) simulation.

Systems	No. of Lipids		Total No. of Atoms	System mimic	Reference
POPC	41		13168	Outer leaflet of plasma membrane	²⁴
POPG	68		20176	Anionic membrane system	Control
POPE	47		13894	Neutral membrane system.	Control
POPS	46		13430	Inner leaflet of plasma membrane	²⁴
POPC-POPG (7:3)	50	POPC: 35	14068	Inner leaflet of bacterial membrane	^{26, 34}
POPC-POPG (7:3)	50	POPG: 15	14068	Inner leaflet of bacterial membrane	^{26, 34}
POPC-POPS (7:3)	50	POPC: 35	14041	Bacterial membrane.	²⁶
POPC-POPS (7:3)	50	POPS: 15	14041	Bacterial membrane.	²⁶
POPG-POPE (1:3)	48	POPG: 12	12687	Gram-negative	^{27, 35}
POPG-POPE (1:3)	48	POPE: 36	12687	Gram-negative	^{27, 35}
POPG-POPE (3:1)	48	POPG: 36	12918	Gram-positive	^{27, 36}
POPG-POPE (3:1)	48	POPE: 12	12918	Gram-positive	^{27, 36}