ATB | Pre-Equilibrated Systems

Pre-Equilibrated Systems in Various Phases (1-70 of 70)

Id	System	Description	Temperature (K)	Pressure (bar)	Equilibration (ns)	Time Step (ps)	Program
95	Lipid II in POPC membrane ...	System contain 3 lipid II and 125 POPC molocule ...	310.0	1.0	10.0	4.0	GROMACS 4.0.7
94	ATP-bound P-gp asymm ...	P-gp with Mg2+ and A ...	0.0	0.0	0.0	0.0	GROMACS 3.3.3
93	ATP-bound P-gp asymm ...	P-gp with Mg2+ and A ...	0.0	0.0	0.0	0.0	GROMACS 3.3.3
92	Membrane-embedded P- ...	P-gp with Mg2+ and A ...	0.0	0.0	0.0	0.0	GROMACS 3.3.3
91	ATP-bound P-gp inwar ...	P-gp with Mg2+ and A ...	300.0	1.0	10.0	0.004	GROMACS 3.3.3
90	Vancomycin and lipid ...	Vancomycin spontenou ...	298.0	1.0	50.0	4.0	GROMACS 4.0.2
89	512 acetone	Rectangular box; 512 molecules ...	298.15	1.013	0.5	0.002	gromos96
88	P-gp with NCP, ATP in a Cholesterol & POPC bilayer ...	P-gp with NCP, ATP in a Cholesterol & POPC bilayer ...	0.0	1.0	5.0	0.004	gromacs 3.3.3 mdrun
86	Membrane-embedded P-glycoprotein, solvated ...	central P-gp structu ...	300.0	1.0	300.0	0.004	gromacs 3.3.3 mdrun
85	DOPC bilayer	128-DOPC bilayer in 15.0 mol. % DMSO solution ...	350.0	1.0	300.0	0.002	GROMACS 3.3.3
84	DOPC bilayer	128-DOPC bilayer in 12.5 mol. % DMSO solution ...	350.0	1.0	300.0	0.002	GROMACS 3.3.3
83	DOPC bilayer	128-DOPC bilayer in 10.0 mol. % DMSO solution ...	350.0	1.0	300.0	0.002	GROMACS 3.3.3
82	DOPC bilayer	128-DOPC bilayer in 5.0 mol. % DMSO solution ...	350.0	1.0	300.0	0.002	GROMACS 3.3.3
81	DOPC bilayer	128-DOPC bilayer in 2.5 mol. % DMSO solution ...	350.0	1.0	300.0	0.002	GROMACS 3.3.3
80	DOPC	Hydrated 128-DOPC bilayer ...	350.0	1.0	100.0	0.002	GROMACS 3.3.3
79	DPPC bilayer	128-DPPC bilayer in 12.5 mol. % DMSO solution ...	350.0	1.0	300.0	0.002	GROMACS 3.3.3
78	DPPC bilayer	128-DPPC bilayer in 10.0 mol. % DMSO solution ...	350.0	1.0	300.0	0.002	GROMACS 3.3.3
77	DPPC bilayer	128-DPPC bilayer in 5.0 mol. % DMSO solution ...	350.0	1.0	300.0	0.002	GROMACS 3.3.3
76	DPPC bilayer	128-DPPC bilayer in 2.5 mol. % DMSO solution ...	350.0	1.0	300.0	0.002	GROMACS 3.3.3
75	DPPC bilayer	Hydrated 128-DPPC bilayer ...	350.0	1.0	100.0	0.002	GROMACS 3.3.3
74	50 Perc Vol TFE	TFE and water volume 1:1, molar 1:4 ...	0.0	1.0	2.0	0.0	GROMACS 3.3.3 mdrun
73	DPC micelle	DPC micelle composed ...	0.0	1.0	0.0	0.0	GROMACS 3.3.3 mdrun
71	1000 Carbon tetrachloride ...	Rectangular box; 1000 molecules ...	0.0	1.013	5.5	0.002	gromos96
70	1000 Chloroform	Rectangular box; 1000 molecules ...	0.0	1.013	3.0	0.002	gromos96
69	1000 Methanol	Rectangular box; 1000 molecules ...	0.0	1.013	2.0	0.002	gromos96
67	1024 DMSO	Rectangular box; 1024 molecules ...	0.0	1.013	1.0	0.002	gromos96
66	512 Dimethylether	Rectangular box; 512 molecules ...	298.15	1.013	2.0	0.002	gromos96
65	512 2-methyl-2-butanol ...	Rectangular box; 512 molecules ...	298.15	1.013	2.0	0.002	gromos96
64	512 2-methyl-2-propanol ...	Rectangular box; 512 molecules ...	298.15	1.013	2.0	0.002	gromos96
63	512 cyclohexanol	Rectangular box; 512 molecules ...	298.15	1.013	2.0	0.002	gromos96
62	512 hexanol	Rectangular box; 512 molecules ...	298.15	1.013	2.0	0.002	gromos96
61	512 pentanol	Rectangular box; 512 molecules ...	298.15	1.013	2.0	0.002	gromos96
60	512 butanol	Rectangular box; 512 molecules ...	298.15	1.013	2.0	0.002	gromos96
59	512 (2-propanol)	Rectangular box; 512 molecules ...	298.15	1.013	2.0	0.002	gromos96
58	512 (1-propanol)	Rectangular box; 512 molecules ...	298.15	1.013	2.0	0.002	gromos96
57	512 ethanol	Rectangular box; 512 molecules ...	298.15	1.013	2.0	0.002	gromos96
56	512 methanol	Rectangular box; 512 molecules ...	298.15	1.013	2.0	0.002	gromos96
48	512 3-pentanol	Rectangular box; 512 molecules ...	298.15	1.013	2.0	0.002	gromos96
47	512 2-pentanol	Rectangular box; 512 molecules ...	298.15	1.013	2.0	0.002	gromos96
46	512 2-butanol	Rectangular box; 512 molecules ...	298.15	1.013	2.0	0.002	gromos96
45	512 heptanol	Rectangular box; 512 molecules ...	298.15	1.013	2.0	0.002	gromos96
44	512 octanol	Rectangular box; 512 molecules ...	298.15	1.013	2.0	0.002	gromos96
32	DPPC bilayer	Hydrated 128-DPPC bilayer ...	323.0	1.0	190.0	0.002	GROMACS 3.2.1
31	POPC bilayer	Hydrated 128-POPC bilayer ...	303.0	1.0	250.0	0.002	GROMACS 3.2.1
30	DOPC bilayer	Hydrated 128-DOPC bilayer ...	303.0	1.0	300.0	0.002	GROMACS 3.2.1
29	DMPC bilayer	Hydrated 128-DMPC bilayer ...	303.0	1.0	235.0	0.002	GROMACS 3.2.1
28	DLPC bilayer	Hydrated 128-DLPC bilayer ...	303.0	1.0	350.0	0.002	GROMACS 3.2.1
27	DLPC bilayer	Hydrated 128-DLPC bilayer ...	303.0	1.0	350.0	0.002	GROMACS 3.2.1
24	512 Cyclohexane	Rectangular box; 512 molecules ...	298.15	1.013	0.5	0.002	GROMOS96
23	512 glycerol tripropanoate ...	Rectangular box; 512 molecules ...	298.15	1.013	0.5	0.002	gromos96
22	512 ethyl glycol dipropanoate ...	Rectangular box; 512 molecules ...	298.15	1.013	0.5	0.002	gromos96
21	512 butyl acetate	Rectangular box; 512 molecules ...	298.15	1.013	0.5	0.002	gromos96
20	512 ethylbutanoate	Rectangular box; 512 molecules ...	298.15	1.013	0.5	0.002	gromos96
19	512 ethylpropanoate	Rectangular box; 512 molecules ...	298.15	1.013	0.5	0.002	gromos96
18	512 propyl acetate	Rectangular box; 512 molecules ...	298.15	1.013	0.5	0.002	gromos96
17	343 toluene	Rectangular box; 343 molecules ...	298.15	1.013	0.5	0.002	gromos96
16	512 3-pentanon	Rectangular box; 512 molecules ...	298.15	1.013	0.5	0.002	gromos96
15	512 ethyl acetate	Rectangular box; 512 molecules ...	298.15	1.013	0.5	0.002	gromos96
14	512 N-methylacetamide ...	Rectangular box; 512 molecules ...	301.0	1.013	0.5	0.002	gromos96
12	512 methyl ethyl ester ...	Rectangular box; 512 molecules ...	298.15	1.013	0.5	0.002	gromos96
11	512 acetic acid	Rectangular box; 512 molecules ...	298.15	1.013	0.5	0.002	gromos96
10	512 aceton	Rectangular box; 512 molecules ...	298.15	1.013	0.5	0.002	gromos96
9	512 2-propanol	Rectangular box; 512 molecules ...	298.15	1.013	0.5	0.002	gromos96
8	512 butylamine	Rectangular box; 512 molecules ...	298.15	1.013	0.5	0.002	gromos96
7	343 diethylether	Rectangular box; 343 molecules ...	298.15	1.013	0.5	0.002	gromos96
6	512 diethylamine	Rectangular box; 512 molecules ...	298.15	1.013	0.5	0.002	gromos96
5	512 ethane-1,2-diamine ...	Rectangular box; 512 molecules ...	298.15	1.013	0.5	0.002	gromos96
4	512 ethane amine	Rectangular box; 512 molecules ...	298.15	1.013	0.5	0.002	gromos96
3	512 ethanol	Rectangular box; 512 molecules ...	298.15	1.013	0.5	0.002	gromos96
2	512 methanol	Rectangular box; 512 molecules ...	298.15	1.013	0.5	0.002	gromos96