Fig. 3: MSDt(T) for all hydrogen atoms, methyl hydrogens and non-methyl hydrogens over 6–8 ns. | Communications Chemistry

Fig. 3: MSDt(T) for all hydrogen atoms, methyl hydrogens and non-methyl hydrogens over 6–8 ns.

From: An experimentally representative in-silico protocol for dynamical studies of lyophilised and weakly hydrated amorphous proteins

Fig. 3

a MSDt(T) for all hydrogen atoms (all-H apo_h031, full blue circles, and all_H apo_h005, empty orange circles), methyl hydrogens (CH3 apo_h031, full red squares, and CH3 apo_h005, empty green squares) and non-methyl hydrogens (non-CH3 apo_h031, full yellow triangles, and non-CH3 apo_h005, empty purple triangles) over 6-8 ns for apoferritin. Inset: MSDt(T) for CH3 and non-CH3 in the temperature range from 10 to 150 K. Errors are obtained using the blocking method and the lines are a guide to the eye. b MSDt(T) for all hydrogen atoms (all-H ins_h025, full blue circles, and all-H ins_h005, empty orange circles), methyl hydrogens (CH3 ins_h025, full red squares, and CH3 ins_h005, empty green squares) and non-methyl hydrogens (non-CH3 ins_h025, full yellow triangles, and non-CH3 ins_h005, empty purple triangles) over 6–8 ns for insulin. Inset: MSDt(T) for CH3 and non-CH3 in the temperature range from 10 to 150 K. Values and errors are averages and standard errors, respectively, over 12 independent simulation replicas. The lines are a guide to the eye. Errors, when not visible, are within symbol size.

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