. Author manuscript; available in PMC: 2019 Jun 3.

Published in final edited form as: J Phys Chem B. 2019 Apr 4;123(15):3163–3176. doi: 10.1021/acs.jpcb.8b11496

Table 1.

Summary of simulation details.

System Description	Initial Conformation	# of Simulations	Simulation Length	Equilibration Time	Analysis Time	Total Sampling	Temperature	pH	Zn(II) bound to ClavA ?
Helical Stability Studies	Helical ClavA in solution	24	100 ns	30 ns	70 ns	1.68 μs	300 K 320 K 340 K 360 K	7	Yes/N o
P7(−) P5(−)	Random Coil ClavA in presence of model membrane	12	500 ns	100 ns	400 ns	4.8 μs	300 K	7 5	No
P7(+) P5(+)	Random Coil ClavA in presence of model membrane	12	500 ns	100 ns	400 ns	4.8 μs	300 K	7 5	Yes
hP7(−) hP7(+)	Helical ClavA in presence of model membrane	6	500 ns	100 ns	400 ns	2.4 μs	300 K	7	Yes/No
Zn(II) Effect on Membran e Propertie s	Model membrane with Zn(II) ions (no ClavA)	6	500 ns	100 ns	400 ns	2.4 μs	300 K	7	n/a