. Author manuscript; available in PMC: 2013 Mar 14.

Published in final edited form as: J Am Chem Soc. 2012 Mar 2;134(10):4842–4849. doi: 10.1021/ja211115q

Table 1.

Simulation conditions (298K, 1bar)

System	Box^* (Å)	N_Water	Proteinvol%	Concentration [g/L]		Length [ns]
System	Box^* (Å)	N_Water	Proteinvol%	Protein-G	Villin^**	Length [ns]
PG0	60.77	7122	3^***	45.8^***	–	300
PG1	82.88	16100	10	144.4	–	300
PG2	74.88	11130	14	195.8	–	300
PG3	66.88	7195	20	274.9	–	300
PG4	58.88	4036	30	402.9	–	300
PGVH1	81.88	14815	12	74.9	101.44	300
PGVH2	73.88	9989	17	101.9	138.09	300
PGVH3	65.88	6303	25	143.8	194.75	300
PGVH4	57.88	3456	37	212.0	287.18	300
PGVH5	53.88	2610	43	262.9	356.01	300

Length of cubic box;

^**

Villin headpiece;

^***

Effectively at infinite dilution; PG0: Protein G×1; PG1, PG2, PG3 and PG4: Protein G×8; PGVH1, PGVH2, PGVH3 and PGVH4: Protein G×4 + Villin Headpiece×8