. 2013 Aug 20;105(4):993–1003. doi: 10.1016/j.bpj.2013.06.047

Table 2.

The summary of the simulations reported in this study

Models	Hemagglutinin subtype	PDB code	Simulation repeats	Collective length of simulations	Histidine position	Acidity	Starting conformation	Final conformation	Solvation system
M1	H1	1RUZ	10	4.5 μs	111	Neutral	Straight	Straight	Implicit
M1	H1	1RUZ	10	4.5 μs	111	Acidic	Straight	Bent	Implicit
M2	H5	2FK0	10	3.4 μs	111	Neutral	Straight	Straight	Implicit
M2	H5	2FK0	10	3.4 μs	111	Acidic	Straight	Bent	Implicit
M3	H3b	1MQM	10	3.2 μs	106	Neutral	Straight	Straight	Implicit
M3	H3b	1MQM	10	3.2 μs	106	Acidic	Straight	Bent	Implicit
M4	H3a	1HGF	10	3.1 μs	106	Neutral	Straight	Straight	Implicit
M4	H3a	1HGF	10	3.1 μs	106	Acidic	Straight	Bent	Implicit
M5	H3a	1HTM	10	3.1 μs	106	Neutral	Bent	Straight	Implicit
M5	H3a	1HTM	10	3.1 μs	106	Acidic	Bent	Bent	Implicit
M6	H3b	1QU1	10	3.2 μs	106	Neutral	Bent	Straight	Implicit
M6	H3b	1QU1	10	3.2 μs	106	Acidic	Bent	Bent	Implicit
M7	H3a	1HGF	4	1.2 μs	106	Neutral	Straight	Straight	Explicit
M7	H3a	1HGF	4	1.2 μs	106	Acidic	Straight	Bent	Explicit
M8	H1	1RUZ	4	1.3 μs	111	Neutral	Straight	Straight	Explicit
M8	H1	1RUZ	4	1.3 μs	111	Acidic	Straight	Bent	Explicit
M9	H1	1RUZ	5	1.2 μs	H111A	N/A	Straight	Straight	Implicit
M10	H3a	1HTM	3	0.9 μs	H106A	N/A	Bent	Straight	Implicit