Table 2.

MD simulated non-bonded interaction energies (kcal/mol) between the different pairs of HBA–HBD–water for the different systems calculated at 353 k.

System no	Component pairs	Eelec	EvdW	Etotal	Relative stability factor (S)
CAC	HBA-HBD	− 0.193	− 10.5039	− 10.697	0.1063
	HBA-TIP3	0.3709	− 85.704	− 85.333
	HBD-TIP3	− 0.5363	− 14.7486	− 15.285
CBU	HBA-HBD	− 0.2005	− 10.529	− 10.729	0.1068
	HBA-TIP3	0.3726	− 85.886	− 85.5131
	HBD-TIP3	− 0.5753	− 14.361	− 14.936
CCA	HBA-HBD	− 0.2444	− 11.452	− 11.696	0.1157
	HBA-TIP3	0.3723	− 85.612	− 85.2402
	HBD-TIP3	− 0.3351	− 15.525	− 15.86
CDC	HBA-HBD	− 0.5962	− 12.387	− 12.984	0.1266
	HBA-TIP3	0.5438	− 83.977	− 83.433
	HBD-TIP3	− 1.236	− 17.871	− 19.115
CLA	HBA-HBD	− 0.4837	− 16.206	− 16.689	0.1402
	HBA-TIP3	0.532	− 86.477	− 85.945
	HBD-TIP3	− 0.7201	− 32.384	− 33.104
CMA	HBA-HBD	− 0.7004	− 11.588	− 12.289	0.3146
	HBA-TIP3	64.492	− 84.023	− 19.531
	HBD-TIP3	− 1.799	− 17.732	− 19.531
TAC	HBA-HBD	− 1.023	− 10.589	− 11.612	0.8734
	HBA-TIP3	− 0.923	− 2.771	− 3.694
	HBD-TIP3	− 1.0111	− 8.591	− 9.6021
TBA	HBA-HBD	− 2.9986	− 11.178	− 14.1762	1.371
	HBA-TIP3	− 0.807	− 2.504	− 3.311
	HBD-TIP3	− 0.766	− 6.2641	− 7.0301
TCA	HBA-HBD	− 5.058	− 21.571	− 26.629	3.7013
	HBA-TIP3	− 0.6349	− 2.088	− 2.723
	HBD-TIP3	− 0.3605	− 4.111	− 4.472
TDA	HBA-HBD	− 5.7264	− 21.592	− 27.319	4.0612
	HBA-TIP3	− 0.6434	− 2.0724	− 2.7159
	HBD-TIP3	− 0.412	− 3.599	− 4.011
TMA	HBA-HBD	− 6.1074	− 29.491	− 35.598	4.597
	HBA-TIP3	− 0.551	− 1.7479	− 2.298
	HBD-TIP3	− 0.3624	− 5.082	− 5.444