Dataset Open Access

Impact of New Variants on SARS-CoV-2 Infectivity and Neutralization: A Molecular Assessment of the Alterations in the Spike-Host Protein Interactions

Mary Hongying Cheng; James M. Krieger; Anupam Banerjee; Yufei Xiang; Burak Kaynak; Yi Shi; Moshe Arditi; Ivet Bahar

MD simulation trajectories and structural models from the work which first appeared on bioRxiv (https://doi.org/10.1101/2021.01.10.426143), later ssrn (http://dx.doi.org/10.2139/ssrn.3907841), and finally accepted for publication by Iscience.

File Name: Run1_WT_RBD_ACE2.zip

Description: A compressed (zipped) folder contains three independent MD trajectories of WT RBD-ACE2 complex.

File Name: Run2_N501Y_RBD_ACE2.zip

Description: A compressed folder contains three independent MD trajectories of Alpha RBD-ACE2 complex.

File Name: Run3_Beta_RBD_ACE2.zip

Description: A compressed folder contains three independent MD trajectories of Beta RBD-ACE2 complex.

File Name: Run4_Delta_RBD_ACE2.zip

Description: A compressed folder contains three independent MD trajectories of Delta RBD-ACE2 complex

File Name:  Run5_UK2_E484K_N501Y_ACE2.zip

Description: A compressed folder contains three independent MD trajectories of UK2 RBD-ACE2 complex

File Name: Structural_model_PDBs.zip

Description: A compressed folder contains eight pdb files of those structural models plotted in Figs 1, 3, 5, 6, 7 and S1.

Files (218.4 MB)
Name Size
Run1_WT_RBD_ACE2.zip
md5:2ae0590bd552478aba6f3410fb7288e2
43.2 MB Download
Run2_N501Y_RBD_ACE2.zip
md5:6d07118add05e25694e9fa2b3b72d3b7
43.3 MB Download
Run3_Beta_RBD_ACE2.zip
md5:d3739655c1ef2060f649467ab36832f6
43.2 MB Download
Run4_Delta_RBD_ACE2.zip
md5:536debe0d7b1f83be697e9fe3c743445
43.8 MB Download
Run5_UK2_E484K_N501Y_ACE2.zip
md5:942ad01e7446d5bdffb7dd818c6197ba
43.2 MB Download
Structural_model_PDBs.zip
md5:4fcd203f18bbbd649494830f55222cc0
1.8 MB Download
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