Table 1.

Interface residues of cRBD and sRBD with ACE2 are shown at 0 ns and 20 ns of simulation. The loss of electrostatic contact can be noted in both states (bold residues).

RBD-ACE2 interface (0 ns)							RBD-ACE2 interface (20 ns)
Virus	RBD	ACE2	Bond	Ekcal/mol	Dist Å	Atom	RBD	ACE2	Bond	Ekcal/mol	Dist Å	Atom
SARS-CoV	Arg426	Glu329	IH	−35.88	2.99	–	Tyr481	Lys353	H	−9.80	2.89	b-
	Gly482	Lys353	H	−7.20	2.80	b-	Tyr436	Asp38	H	−5.80	2.75	–
	Tyr491	Glu37	H	−4.90	2.56	–	Gly488	Gly354	H	−4.00	2.80	bb
	Tyr436	Asp38	H	−3.70	2.53	–	Thr486	Asn330	H	−3.40	2.83	b-
	Asp463	Ser19	I	−1.49	3.61	-b	Asp463	Gln24	H	−2.60	2.78	–
	Asn479	Glu35	H	−1.30	3.18	–	Thr486	Asp355	H	−1.70	2.60	–
	Thr486	Tyr41	H	−1.20	2.99	–	Tyr491	Gly354	A	−0.70	3.86	-b
	Asn473	Gln24	H	−1.00	2.89	–
SARS-CoV-2	Lys417	Asp30	IH	−30.83	2.71	–	Gln493	Lys31	H	−11.60	2.85	–
	Tyr505	Glu37	H	−4.60	2.57	–	Tyr449	Asp38	H	−2.80	2.58	–
	Gly502	Lys353	H	−3.60	3.10	bb	Asn501	Lys353	H	−2.80	3.05	b-
	Gln498	Lys353	H	−2.90	3.00	–	Gln474	Gln24	H	−2.70	2.78	–
	Gln506	Gln325	H	−2.60	2.82	–	Asn487	Gln24	H	−2.40	2.85	–
	Asn487	Gln325	H	−1.60	2.80	–	Gln498	Lys353	H	−1.60	3.03	–
	Gln493	His34	H	−0.50	3.07	–	Thr500	Lys353	H	−1.40	2.71	b-
							Tyr489	Phe28	A	−0.60	3.75	b-
							Gln498	Tyr41	A	−0.60	4.52	–

VH, variable heavy chain; VL, variable light chains; H, hydrogen bond; A, aromatic bond; I, ionic (electrostatic) bond; bb, backbone atoms.