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. Author manuscript; available in PMC: 2021 May 12.
Published in final edited form as: J Chem Theory Comput. 2020 Apr 30;16(5):3430–3444. doi: 10.1021/acs.jctc.0c00191

Table 1.

List of the contents and sizes of all simulation systems.

Simulated System PDB C36 Replicates Drude Replicates Solution Box Size (Å)
c-kit2 WT N/A 3 × 1 μs 3 × 1 μs ~150 mM KCl 61
T21 2KQH 3 × 1 μs 3 × 1 μs ~150 mM KCl 61
A10/T21 2KQG 3 × 1 μs 3 × 1 μs ~150 mM KCl 53
T12/T21 2KYP 3 × 1 μs 3 × 1 μs ~150 mM KCl 54
T12/T21 2KYP 3 × 1 μs 3 × 1 μs ~150 mM NaCl 54
T12/T21 2KYP 3 × 1 μs 3 × 1 μs ~150 mM LiCl 54
c-kit* 6GH0 3 × 1 μs 2 × 1 μs
1 × 1.5 μs
~150 mM KCl 54
Linked c-kit2/c-kit* N/A N/A 3 × 500 ns ~150 mM KCl 113

These systems were constructed as described in the Methods.