TABLE 5.

Average number of TRH molecules forming a specific H-bonding pattern with DPPC molecules during the simulations with TRH 1 m or 2 m at either 325 K or 475 K

Pattern	1 m, 325 K	1 m, 475 K	2 m, 325 K	2 m, 475 K
0	19.16	17.02	68.63	49.50
1	15.91	12.98	24.05	22.42
11	11.29	9.43	16.50	15.82
111	2.63	3.96	3.10	6.29
1111	0.30	1.11	0.58	1.32
11111	0.00	0.27	0.00	0.12
2	3.09	4.78	4.53	7.49
21	6.27	5.45	6.34	9.84
211	1.81	3.29	2.81	6.30
2111	0.46	1.24	0.56	2.09
22	0.59	0.43	0.27	0.75
221	0.42	0.45	0.15	0.88
3	0.50	0.65	0.17	1.12
31	0.61	0.67	0.21	1.25
311	0.62	0.53	0.05	0.92
32	0.01	0.04	0.01	0.08
4	0.01	0.07	0.00	0.18
41	0.03	0.05	0.00	0.16
5	–	0.00	–	0.01
Others	0.29	1.53	0.04	1.45
Total	64	64	128	128

A pattern is noted by series of integers (in descending order) indicating the number of H-bonds formed between a TRH molecule and a series of DPPC molecules. A zero indicates molecules forming no H-bonds to DPPC, whereas “Others” indicates TRH molecules forming more than five H-bonds. The averages are calculated over the interval 2.0–6.0 ns for each simulation.