Table 3.

PPCheck-derived energy components for the apo-RBD/ACE2 complex and RBD/ACE2-arbidol complex from the last 30 ns MD simulation trajectories.

Energy components	Apo-RBD/ACE2 complex	RBD/ACE2-arbidol complex
Hydrogen bond energy	−7.56 kJ/mol	−8.43 kJ/mol
Electrostatic energy	−1.92 kJ/mol	10.22 kJ/mol
Van der Waals energy	−103.99 kJ/mol	−173.35 kJ/mol
Total stabilizing energy	−113.46 kJ/mol	−171.57 kJ/mol
No. of interface residues	75	74
Normalized energy per residue	−1.51 kJ/mol	−2.32 kJ/mol
No. of short contacts	0	2
No. of hydrophobic interactions	1	3
No. of van der Waals pairs	1915	2595
No. of salt bridges	0	0
No. of potential favorable electrostatic interactions	1	0
No. of potential unfavorable electrostatic interactions	1	2