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. 2021 Apr 3;595(10):1454–1461. doi: 10.1002/1873-3468.14076

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© 2021 Federation of European Biochemical Societies

This article is being made freely available through PubMed Central as part of the COVID-19 public health emergency response. It can be used for unrestricted research re-use and analysis in any form or by any means with acknowledgement of the original source, for the duration of the public health emergency.

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Fig. 2 — Illustration of a thermodynamic cycle used in the FEP calculations with the mutation N501Y. (A) The bound state between the original sRBD and hACE2. (B) The bound state between the mutated sRBD (N501Y) and hACE2. (C) The free state of the original sRBD (with N501) in water. (D) The free state of the mutated sRBD (with Y501) in water. Protein segments (in cartoon representation) are colored the same as those in Fig. 1A.