Binding free energy calculation using the prime/MM-GBSA approach.

S. No.	Comp. code	ΔG bind (kcal mol−1)	ΔG Coulomb	ΔG vdW	ΔG H-bond	ΔG covalent	ΔG lipophilic
1	CA 1	−70.87	−41.97	−63.1	−6.46	10.44	−45.67
2	CA 2	−75.71	−64.22	−80.41	−2.14	−16.89	−61.27
3	CA 3	−69.31	23.56	−57.5	−2.5	−0.01	−46.19
4	CA 4	−68.22	−41.21	−63.24	−6.53	8.44	−38.42
5	CA 5	−51.47	−19.36	−75.55	−0.18	1.72	−37.68
6	CA 6	−51.3	−11.27	−69.4	−2.86	13.24	−30.19
7	CA 7	−62.49	−15.11	−47.19	−7.4	−8.27	−36.96
8	CA 8	−60.78	−21.56	−48.43	−5.69	14.76	−32.12
9	CA 9	−56.286	−23.041	−56.205	−3.13	15.602	−44.468
10	CA 10	−54.268	−21.465	−60.112	−1.684	11.377	−43.595
11	CA 11	−60.243	−46.524	−55.803	2.073	5.477	−35.024
12	CA 12	−58.177	−53.035	−73.522	1.433	11.726	−38.407
13	CA 13	−54.562	−12.145	−77.397	−0.208	24.994	−43.145
14	CA 14	−57.471	−21.185	−63.714	1.699	19.058	−36.654
15	ACA 1	−54.562	−11.145	−79.397	−0.208	24.994	−43.145
16	ACA 2	−57.471	−21.185	−63.714	1.699	19.058	−36.654
17	ACA 3	−57.177	−50.035	−73.522	1.433	11.726	−39.407
18	ACA 4	−51.043	61.524	−79.803	2.073	5.477	−51.024
19	CATD 1	−56.286	−23.041	−56.205	−3.13	15.602	−44.468
20	CATD 2	−54.268	−21.465	−60.112	−1.684	11.377	−43.595
21	CATD 3	−60.243	−46.524	−15.803	2.073	5.477	−35.024
22	CATD 4	−58.177	−53.035	−73.522	1.433	11.726	−38.407
23	CATD 5	−48.770	−55.237	−69.722	1.521	10.614	−40.701
24	Fmcv	−58.177	−40.015	−40.221	1.278	11.425	−29.728
25	PO2	−63.97	−23.19	−41.47	−4.47	−4.32	0000