Characterizing a Histidine Switch Controlling pH-Dependent Conformational Changes of the Influenza Virus Hemagglutinin Mohamad R. Kalani, †‡ Abdulvahab Moradi, ‡ Mahmoud Moradi, † and Emad Tajkhorshid † * † Department of Biochemistry, College of Medicine, Beckman Institute for Advanced Science and Technology, and Center for Biophysics and Computational Biology, University of Illinois at Urbana- Champaign, Urbana, Illinois; and ‡ Faculty of Advanced Medical Technology, Golestan University of Medical Sciences, Gorgan, Iran
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Characterizing a Histidine Switch Controlling pH-Dependent Conformational Changes of the Influenza Virus Hemagglutinin
Mohamad R. Kalani,†‡ Abdulvahab Moradi,‡ Mahmoud Moradi,† and Emad Tajkhorshid†* †Department of Biochemistry, College of Medicine, Beckman Institute for Advanced Science and Technology, and Center for Biophysics and Computational Biology, University of Illinois at Urbana-Champaign, Urbana, Illinois; and ‡Faculty of Advanced Medical Technology, Golestan University of Medical Sciences, Gorgan, Iran
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RM
SD (Å
)
M1
M2
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RM
SD (Å
)
M3
M4
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0 50 100 150 200 250 300
RM
SD (Å
)
time (ns)
M5
0 50 100 150 200 250 300
time (ns)
M6
Fig. S1: RMSD time series during the implicit solvent simulations of systems with either
protonated (red lines) or neutral (blue lines) hinge histidine over the first 300 ns of the
trajectories of each model.
S1
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Rg
(Å)
M1
M2
9
11
13
15
Rg
(Å)
M3
M4
9
11
13
15
0 50 100 150 200 250 300
Rg
(Å)
time (ns)
M5
0 50 100 150 200 250 300
time (ns)
M6
Fig. S2: Radius of gyration (Rg) time series during the implicit solvent simulations of systems
with either protonated (red lines) or neutral (blue lines) hinge histidine over the first 300 ns
of the trajectories of each model.
S2
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