. 2021 Jul 13;17(8):5379–5391. doi: 10.1021/acs.jctc.1c00374

Table 1. Values of σ_IE, TΔS_IE, TΔS_IE, TΔS_IE, and IE from Our Previous MM/GBSA Investigations^{28,31,41,42,50,51} and in the Present Study^a.

protein	ligand	length	f	σ_IE	–TΔS_IE	–TΔS_C2	–TΔS_NM
lysozyme⁴²	Bz	20 × 0.2	5	6	6	7	52
		40 × 0.2		6	18	6	53
^b		10 × 10	0.01	6	15	6
^b		10 × 100	10	6	14	7
ferritin³¹	L1	40 × 1.2	10	9	15	18	67
	L2			11	25	26	73
	L3			10	18	20	70
	L4			10	19	20	68
	L5			12	21	28	63
	L6			10	16	20	60
	L7			10	14	19	59
	L8			10	13	19	56
	L9			13	19	34	82
^b	L1	10 × 7.5	0.01	13	23	33
^b		10 × 100	10	13	24	34
galectin-3²⁸^,^b	O	10 × 10	0.01	54	185	583
	M			46	199	428
	P			40	206	328
	O	10 × 100	10	70	162	980
	M			70	174	990
	P			60	208	714
galectin-3⁵¹	Lac	10 × 200	100	37	161	274	126
	L02			30	152	177	122
	Lac	40 × 0.2	5	45	190	398	99
	L02			49	185	476	100
fXa⁵⁰	CBB	40 × 0.2	5	66	154	880	114
	C9			61	159	737	116
	C39			40	119	321	116
	C47			66	167	872	118
	C49			69	208	949	119
	C50			71	254	1009	119
	C53			66	218	876	119
	C57			41	113	333	115
	C63			41	125	330	113
avidin⁴¹	Btn1	4 × 25 × 0.2	5	48	166	469	102
	Btn2	4 × 30 × 0.2		47	162	452	103
	Btn3	4 × 20 × 0.2		50	213	495	100
	Btn4	4 × 50 × 0.2		25	82	126	99
	Btn5	4 × 40 × 0.2		25	48	123	78
	Btn6	4 × 20 × 0.2		20	43	80	75
	Btn7	4 × 20 × 0.2		21	53	91	66
	Btn1	25 × 0.2		13	30	35	102
				13	38	36	101
				14	46	40	101
				13	42	32	102
	Btn2	30 × 0.2		14	40	41	103
				14	32	40	104
				15	40	44	102
				14	42	41	103
	Btn3	20 × 0.2		14	38	38	98
				14	38	40	100
				15	39	43	101
				15	56	48	101
	Btn4	50 × 0.2		13	29	33	100
				13	33	33	97
				13	38	36	99
				12	30	31	98
	Btn5	40 × 0.2		10	32	21	77
				13	33	33	78
				13	38	36	78
				12	30	31	79
	Btn6	20 × 0.2		10	18	19	74
				9	23	16	75
				10	18	18	75
				10	18	18	75
	Btn7	20 × 0.2		8	19	14	70
				8	15	14	67
				8	17	13	64
				9	22	16	68

The table shows the protein, the ligand (named after the original publications), the length of the simulation (number of independent simulations times the length of the production simulation in ns; for avidin, an initial “4×” signifies that the four binding sites in the homotetrameric protein are considered at the same time) and the sampling frequency (f in fs).

Present investigation.

Table 1. Values of σIE, TΔSIE, TΔSIE, TΔSIE, and IE from Our Previous MM/GBSA Investigations28,31,41,42,50,51 and in the Present Studya.

Table 1. Values of σ_IE, TΔS_IE, TΔS_IE, TΔS_IE, and IE from Our Previous MM/GBSA Investigations^{28,31,41,42,50,51} and in the Present Study^a.