RBD/ACE2 complex stability comparison (Omicron vs Wild type)
The analysis results are presented in the published paper at:
Cecylia S. Lupala, Yongjin Ye, Hong Chen, Xiao-Dong Su, Haiguang Liu, Mutations on RBD of SARS-CoV-2 Omicron variant result in stronger binding to human ACE2 receptor, Biochemical and Biophysical Research Communications, 590, 2022, Pages 34-41, https://doi.org/10.1016/j.bbrc.2021.12.079.
If you used these simulation data, please cite the above paper.
Two simulation trajectories (each 500 ns) for the Omicron variant and the Original strain (i.e., wild type).
The data are in Gromacs (GRO and XTC) format.
Only protein molecules were kept to compress the data. Contact us if you need the data with solvent molecules.
Note: the Q493R is in the Omicron mutant; we used an earlier version, where Q493K was taken as part of the mutation in these simulations.