Author: Qiang Huang; Andreas Herrmann
Title: Fast assessment of human receptor-binding capability of 2019 novel coronavirus (2019-nCoV) Document date: 2020_2_3
ID: eecyduzq_26
Snippet: Soon after the 2019-nCoV genome sequencing, Xu et al. (2020) also used structural modeling approach to predict the binding affinity of S-RBD to ACE2 In their study, two single complex conformations (i.e., one crystal structure and one predicted structure) were employed to calculate the binding free-energies of two CoVs, and showed that the affinity of 2019-nCoV S-RBD to ACE2 was in the order of ~65% of that for SARS-CoV. So, their predicted stren.....
Document: Soon after the 2019-nCoV genome sequencing, Xu et al. (2020) also used structural modeling approach to predict the binding affinity of S-RBD to ACE2 In their study, two single complex conformations (i.e., one crystal structure and one predicted structure) were employed to calculate the binding free-energies of two CoVs, and showed that the affinity of 2019-nCoV S-RBD to ACE2 was in the order of ~65% of that for SARS-CoV. So, their predicted strength is about 10% lower than our value. Certainly, although our binding free-energy scores were calculated using a large-number of thermodynamically probable, low-energy binding conformations, further experimental measurements will be needed to testify the accuracy of both methods.
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