On the Involvement of Copper Binding to the N-Terminus of the Amyloid Beta Peptide of Alzheimer's Disease: A Computational Study on Model Systems

Table 1

Relative energies at 298 K of species discussed in the text: enthalpies based on MP2/LB energies^a.

Process	Eqn. no.	Δ𝐻(g) (kJ mol^−1)	−𝑇Δ𝑆(g) (kJ mol^−1)	Δ𝐺(g) (kJ mol^−1)	ΔΔ𝐺solv (kJ mol^−1)	Δ𝐺(aq) (kJ mol^−1)
𝟏+Cu(H2O)52+→𝟐𝐚(H2O)2+3H2O+H^+	(5a)	480.8	−68.6	412.2	−390.2	−18.0
𝟏+Cu(H2O)52+→𝟐𝐛(H2O)2+3H2O+H^+	(5b)	533.6	−76.1	457.6	−403.2	14.3
𝟏+Cu(H2O)52+→𝟐𝐜(H2O)2+3H2O+H^+	(5c)	519.3	−68.8	450.5	−381.4	29.1
𝟑+Cu(H2O)5→𝟒(H2O)+4H2O+H^+	(6)	464.3	−90.6	373.6	−323.4	10.2
𝐈𝐦+Cu(H2O)52+→Cu(𝐈𝐦)(H2O)42++H2O	(7a)	−157.3	6.5	−150.8	150.3	−0.5
2𝐈𝐦+Cu(H2O)52+→Cu(𝐈𝐦)2(H2O)32++2H2O	(7b)	−298.4	14.3	−284.1	273.2	−10.9
𝟐𝐚(H2O)2+𝐈𝐦→𝟐𝐚(H2O)+H2O	(8a)	−105.0	3.9	−101.1	77.0	−24.1
𝟏+Cu(𝐈𝐦)(H2O)42+→𝟐𝐚(𝐈𝐦)(H2O)+3H2O+H^+	(8b)	533.1	−71.2	461.9	−463.5	−41.6
𝟐𝐚(𝐈𝐦)(H2O)+𝐈𝐦→𝟐𝐚(𝐈𝐦)2+H2O	(9a)	−85.5	6.1	−79.4	68.4	−11.0
𝟏+Cu(𝐈𝐦)2(H2O)32+→𝟐𝐚(𝐈𝐦)2+3H2O+H^+	(9b)	588.7	−72.9	515.8	−517.9	−42.2
𝟒(H2O)+𝐈𝐦→𝟒(𝐈𝐦)+H2O	(10a)	−89.8	3.1	−86.7	66.2	−20.5
𝟑+Cu(H2O)52++𝐈𝐦→𝟒(𝐈𝐦)+5H2O+H^+	(10b)	374.5	−87.5	287.0	−257.3	−10.3
𝟒(𝐈𝐦)+𝐈𝐦→𝟒(𝐈𝐦)2	(11)	−105.6	35.9	−69.7	76.6	6.9
𝟒(𝐈𝐦)+𝐈𝐦+𝟏→𝟐𝐚(𝐈𝐦)2+𝟑	(12)	−84.1	28.8	−55.3	12.5	−42.8
𝟓+Cu(H2O)52+→𝟔(H2O)2+3H2O	(13)	−300.3	−29.5	−329.8	293.8	−36.0
𝟔(H2O)2+𝐈𝐦→𝟔(𝐈𝐦)(H2O)+H2O	(14)	−121.9	9.6	−112.2	99.7	−12.5
𝟔(𝐈𝐦)(H2O)+NMA→𝟕+H2O	(15)	68.5	−3.7	64.8	−85.4	−20.5
𝟏+𝟔(H2O)2→8𝐚+2H2O+H^+	(16a)	623.3	−44.8	578.4	−535.6	2.8
𝟐𝐚(H2O)2+𝟓→𝟖𝐚+2H2O	(16b)	−157.9	−5.7	−163.6	148.4	−15.2
𝟏+𝟔(𝐈𝐦)(H2O)→𝟗+H2O+H^+	(17a)	608.0	−8.4	605.8	−543.8	22.0
𝟗→𝟖𝐚+𝐈𝐦	(17b)	130.9	−46.0	84.8	−91.5	−6.7
𝟗+H2O+H^+→𝟓+𝟑𝐚(𝐈𝐦)H2O	(17c)	−183.7	36.4	−147.3	162.9	−24.4
𝟏+Cu(H2O)3+→𝟐^𝐈(H2O)+2H2O+H^+	(18)	869.3	−40.1	829.2	−783.9	5.3
𝐈𝐦+Cu(H2O)3+→Cu(𝐈𝐦)(H2O)^++2H2O	(19)	−73.2	−16.6	−89.8	73.5	−16.3
𝐈𝐦+Cu(𝐈𝐦)(H2O)^+→Cu(𝐈𝐦)2++H2O	(20a)	−120.1	8.5	−111.6	84.2	−27.4
𝟓+Cu(𝐈𝐦)(H2O)^+→Cu(𝐈𝐦)(H13H14)^++H2O	(20b)	−105.1	−5.2	−110.4	67.0	−43.4
𝟓+Cu(𝐈𝐦)(H2O)^+→Cu(𝐈𝐦)(H14H13)^++H2O	(20c)	−135.9	2.7	−133.2	102.2	−31.1
𝟏+Cu(𝐈𝐦)(H2O)^+→𝟐^𝐈(𝐈𝐦)+H2O+H^+	(21)	854.4	−8.9	845.5	−808.5	−3.0
𝟐^𝐈(𝐈𝐦)+𝐈𝐦→𝟐^𝐈(𝐈𝐦)2	(22)	−71.6	33.6	−38.1	60.8	22.7
𝟏+Cu(𝐈𝐦)2+→𝟐^𝐈(𝐈𝐦)2+H^+	(23)	902.9	16.2	919.1	−831.9	47.2
𝟓+Cu(H2O)3+→𝟔^𝐈+3H2O	(24)	−176.3	−23.4	−199.7	126.9	−72.8
𝟏+𝟔^𝐈→𝟖𝐚^𝐈+H^+	(25a)	993.0	−7.1	985.9	−881.3	64.6
𝟏+𝟔^𝐈→𝟖𝐛^𝐈+H^+	(25b)	940.3	17.0	957.3	−853.9	63.4
NMA+𝟔^𝐈→𝟕^𝐈	(26)	−59.2	26.0	−33.2	58.2	25.0
𝐈𝐦+𝟔^𝐈→𝟔^𝐈(𝐈𝐦)	(27)	−74.2	27.9	−46.3	56.4	10.1
𝟐𝐚(H2O)2+e^−→𝟐𝐚^𝐈(H2O)+H2O	(28)	−641.7	−42.0	−683.7	215.9	−467.8^b
𝟐𝐚(𝐈𝐦)(H2O)+e^−→𝟐^𝐈(𝐈𝐦)+H2O	(29)	−624.7	−31.4	−656.1	187.8	−468.3^b
𝟐𝐚(𝐈𝐦)2+𝟓+e^−+H^+→𝟏+Cu(𝐈𝐦)(H13H14)^+	(30a)	−74.2	27.9	−46.3	56.4	10.1^b
𝟐𝐚(𝐈𝐦)2+𝟓+e^−+H^+→𝟏+Cu(𝐈𝐦)(H14H13)^+	(30b)	−1529.6	−25.9	−1555.4	1030.0	−525.4^b
𝟐𝐚(𝐈𝐦)2+𝟓+e^−+H^+→𝟏+𝟔^𝐈(𝐈𝐦)+𝐈𝐦	(31)	−1570.9	−7.4	−1578.3	1037.7	−540.6^b
𝟐𝐚(𝐈𝐦)2+𝟓+e^−+H^+→𝟏+𝟔^𝐈+2𝐈𝐦	(32)	−1496.7	−35.3	−1532.1	981.3	−550.8^b
𝟔(H2O)2+e^−→𝟔^𝐈+2H2O	(33)	−906.1	−64.5	−970.6	442.7	−527.9^b
𝟔(𝐈𝐦)(H2O)+e^−→𝟔^𝐈+𝐈𝐦+H2O	(34)	−784.2	−74.1	−858.4	343.0	−515.4^b
𝟕+e^−→𝟔^𝐈+𝐈𝐦+NMA	(35)	−715.7	−77.8	−793.5	257.6	−535.9^b
𝟔(𝐈𝐦)(H2O)+e^−→𝟔^𝐈(𝐈𝐦)+H2O	(36)	−858.4	−46.2	−904.6	399.4	−505.3^b

^aNumbered structures are presented in Figures 1–4. ^bThe enthalpy correction 57 kJ mol⁻¹ has not been added.