Using Molecular Dynamics Simulations to Interrogate T Cell Receptor Non-Equilibrium Kinetics
Data files
Aug 20, 2022 version files 3.01 GB
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GVA_100_pc1.mp4
68.60 MB
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GVA_100_pc2.mp4
40.98 MB
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GVA_100_pc3.mp4
36.08 MB
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GVA_100_pc4.mp4
31.32 MB
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GVA_100_pc5.mp4
35.60 MB
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GVA_100_pull.mp4
95.86 MB
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GVA_100ns.gro
25.56 MB
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GVA_90_pc1.mp4
31.87 MB
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GVA_90_pc2.mp4
23.42 MB
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GVA_90_pc3.mp4
15.50 MB
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GVA_90_pc4.mp4
14.32 MB
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GVA_90_pc5.mp4
14.30 MB
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GVA_90_pull.mp4
47.49 MB
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GVA_90ns.gro
25.56 MB
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GVA_95_pc1.mp4
51.89 MB
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GVA_95_pc2.mp4
59.85 MB
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GVA_95_pc3.mp4
30.21 MB
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GVA_95_pc4.mp4
29.84 MB
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GVA_95_pc5.mp4
27.16 MB
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GVA_95_pull.mp4
143.30 MB
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GVA_95ns.gro
25.57 MB
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L1_100_pc1.mp4
49.23 MB
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L1_100_pc2.mp4
61.73 MB
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L1_100_pc3.mp4
45.43 MB
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L1_100_pc4.mp4
36.66 MB
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L1_100_pc5.mp4
35.57 MB
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L1_100_pull.mp4
118.71 MB
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L1_100ns.gro
25.56 MB
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L1_90_pc1.mp4
49 MB
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L1_90_pc2.mp4
55.36 MB
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L1_90_pc3.mp4
58.15 MB
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L1_90_pc4.mp4
53.74 MB
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L1_90_pc5.mp4
53.49 MB
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L1_90_pull.mp4
119.32 MB
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L1_90ns.gro
25.56 MB
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L1_95_pc1.mp4
90.21 MB
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L1_95_pc2.mp4
43.65 MB
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L1_95_pc3.mp4
56.60 MB
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L1_95_pc4.mp4
49.38 MB
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L1_95_pc5.mp4
53.11 MB
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L1_95_pull.mp4
150.23 MB
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L1_95ns.gro
25.57 MB
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MART1_100_pc1.mp4
42.59 MB
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MART1_100_pc2.mp4
44.27 MB
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MART1_100_pc3.mp4
81.70 MB
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MART1_100_pc4.mp4
24.68 MB
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MART1_100_pc5.mp4
17.55 MB
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MART1_100_pull.mp4
93.70 MB
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MART1_100ns.gro
25.56 MB
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MART1_90_pc1.mp4
55.46 MB
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MART1_90_pc2.mp4
35.16 MB
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MART1_90_pc3.mp4
33.40 MB
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MART1_90_pc4.mp4
32.20 MB
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MART1_90_pc5.mp4
30.87 MB
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MART1_90_pull.mp4
168.78 MB
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MART1_90ns.gro
25.55 MB
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MART1_95_pc1.mp4
26.58 MB
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MART1_95_pc2.mp4
18.47 MB
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MART1_95_pc3.mp4
10.84 MB
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MART1_95_pc4.mp4
10.94 MB
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MART1_95_pc5.mp4
9.42 MB
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MART1_95_pull.mp4
31.35 MB
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MART1_95ns.gro
25.55 MB
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README.txt
1.91 KB
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termini_control.mp4
34.76 MB
Abstract
Prinicipal component analysis was performed on TCR-pMHC steered molecular dynamics simulation trajectories. These supplementary videos include rendered videos of those trajectories (named: mutant_equilibrationtime_pull.mp4), principal component trajectories (named: mutant_equilibrationtime_pcx.mp4), and the control trajectory with pull from termini (named: termini_control.mp4). These are template names for the video trajectories (refer to README file for more details). Note, mutants refer to the in silico mutations made to the TCR-pMHC protein structures and are abbreviated L1, MART1, and GVA, respectively. In addition, the starting configurations for all pull simulations have been provided free of charge.