. 2020 Jun 23;5(26):16292–16298. doi: 10.1021/acsomega.0c02125

Table 2. Evolution of the Structure of the Protein Complexes for the Oxidized and Reduced Variants Observed during 20 ns Molecular Dynamics Simulations^a.

protein systems	number of disulfide moieties remaining	disulfide bridges present	RMSD (Å)	fluctuation (Å)
CoV^ox···ACE2^ox	6	CoV: C366:::C419, C467:::C474, ACE2: C133:::C141, C344:::C361, C366:::C419, C530:::C542	2.0	0.2
CoV^red···ACE2^ox	4	ACE2: C133:::C141, C344:::C361, C366:::C419, C530:::C542	3.8	0.3
CoV^ox···ACE2^red	2	CoV: C366:::C419, C467:::C474	3.1	0.3
CoV^red···ACE2^red	0	none	3.6	0.2
CoV-2^ox···ACE2^ox	8	CoV-2: C336:::C361, C379:::C432, C391:::C525, C480:::C488, ACE2: C133:::C141, C344:::C361, C366:::C419, C530:::C542
CoV-2^red···ACE2^ox	4	ACE2: C133:::C141, C344:::C361, C366:::C419, C530:::C542	2.7	0.2
CoV-2^ox···ACE2^red	4	CoV-2: C336:::C361, C379:::C432, C391:::C525, C480:::C488	2.8	0.2
CoV-2^red···ACE2^red	0	none	3.1	0.2

For each protein system, the “RMSD” column contains the average of the last 5 ns RMSD, and the “fluctuation” column represents the standard deviation computed based on the starting structure as a reference.

Table 2. Evolution of the Structure of the Protein Complexes for the Oxidized and Reduced Variants Observed during 20 ns Molecular Dynamics Simulationsa.

Table 2. Evolution of the Structure of the Protein Complexes for the Oxidized and Reduced Variants Observed during 20 ns Molecular Dynamics Simulations^a.