S1
Supplemen a y In o ma ion
In silico explo a ion o g aphene nano lakes: F om DFT
simula ions o machine lea ning-d i en oxici y
p edic ions
Nu ia Aguila a, Pa icia de la Fuen e,b Na alia Fe nández,b Sonia Ma elb, Lau a Gómez-
Cuad ado,b Ped o Angel Ma cosb,c, Al edo Bolb,c, Ca los Rumbob, San iago Apa icio*a,c
a Depa men o Chemis y, Uni e si y o Bu gos, 09001 Bu gos, Spain
b In e na ional Resea ch Cen e in C i ical Raw Ma e ials o Ad anced Indus ial
Technologies (ICCRAM), Uni e si y o Bu gos, 09001 Bu gos, Spain
c Depa men o Physics, Uni e si y o Bu gos, 09001 Bu gos, Spain
*Co esponding au ho : [email p o ec ed] (S. A.)
S2
Table S1. To al numbe o ca bons (nC) and hyd ogen (nH) a oms, shape (HEX: hexagonal, RECT:
ec angula and TRI: iangula ), ype o edge (ARM: a mchai and ZIG: zigzag) and dimensions, o each o
he 98 g aphene nano lakes s udied in his wo k. L, I indica es de la ges and smalles dimensions,
espec i ely.
G aphene nano lake nC nH Shape Edge_1 Edge_2
Size / Å
L
l
HEX_ARM_C42H18
42
18
HEX
ARM
ARM
13.5
11.8
HEX_ARM_C84H24
84
24
HEX
ARM
ARM
17.8
16.7
HEX_ARM_C222H42
222
42
HEX
ARM
ARM
30.6
26.5
HEX_ZIG_C24H12
24
12
HEX
ZIG
ZIG
9.3
9.2
HEX_ZIG_C54H18
54
18
HEX
ZIG
ZIG
14.2
13.5
HEX_ZIG_C96H24
96
24
HEX
ZIG
ZIG
19.1
17.8
HEX_ZIG_C150H30
150
30
HEX
ZIG
ZIG
24.1
22.1
HEX_ZIG_C216H36
216
36
HEX
ZIG
ZIG
29.0
26.3
RECT_zz2ac2_C16H10
16
10
RECT
ZIG
ARM
8.0
7.1
RECT_zz2ac4_C28H14
28
14
RECT
ZIG
ARM
11.4
8.0
RECT_zz2ac6_C40H18
40
18
RECT
ZIG
ARM
15.8
8.0
RECT_zz2ac8_C52H22
52
22
RECT
ZIG
ARM
20.1
8.0
RECT_zz2ac10_C64H26
64
26
RECT
ZIG
ARM
24.4
8.0
RECT_zz2ac12_C76H30
76
30
RECT
ZIG
ARM
28.7
8.0
RECT_zz2ac14_C88H34
88
34
RECT
ZIG
ARM
33.0
8.0
RECT_zz2ac16_C100H38
100
38
RECT
ZIG
ARM
37.3
8.0
RECT_zz2ac18_C112H42
112
42
RECT
ZIG
ARM
41.6
8.0
RECT_zz2ac20_C124H46
124
46
RECT
ZIG
ARM
45.9
8.0
RECT_zz2ac22_C136H50
136
50
RECT
ZIG
ARM
50.2
8.0
RECT_zz2ac24_C148H54
148
54
RECT
ZIG
ARM
54.5
8.0
RECT_zz2ac26_C160H58
160
58
RECT
ZIG
ARM
58.8
8.0
RECT_zz2ac28_C172H62
172
62
RECT
ZIG
ARM
63.2
8.0
RECT_zz2ac30_C184H66
184
66
RECT
ZIG
ARM
67.5
8.0
RECT_zz2ac32_C196H70
196
70
RECT
ZIG
ARM
71.8
8.0
RECT_zz4ac2_C28H14
28
14
RECT
ZIG
ARM
12.9
7.2
RECT_zz4ac4_C48H18
48
18
RECT
ZIG
ARM
12.9
11.5
RECT_zz4ac6_C68H22
68
22
RECT
ZIG
ARM
15.8
12.9
RECT_zz4ac8_C88H26
88
26
RECT
ZIG
ARM
20.1
12.9
RECT_zz4ac10_C108H30
108
30
RECT
ZIG
ARM
24.4
12.9
RECT_zz4ac12_C128H34
128
34
RECT
ZIG
ARM
28.7
12.9
RECT_zz4ac14_C148H38
148
38
RECT
ZIG
ARM
32.9
13.0
RECT_zz4ac16_C168H42
168
42
RECT
ZIG
ARM
37.2
13.0
RECT_zz4ac18_C188H46
188
46
RECT
ZIG
ARM
41.5
13.0
RECT_zz4ac20_C208H50
208
50
RECT
ZIG
ARM
45.7
13.0
RECT_zz4ac26_C268H62
268
62
RECT
ZIG
ARM
58.6
13.0
RECT_zz4ac28_C288H66
288
66
RECT
ZIG
ARM
62.9
13.0
RECT_zz6ac2_C40H18
40
18
RECT
ZIG
ARM
17.8
7.2
RECT_zz6ac4_C68H22
68
22
RECT
ZIG
ARM
17.8
11.5
RECT_zz6ac6_C96H26
96
26
RECT
ZIG
ARM
17.9
15.8
RECT_zz6ac10_C152H34
152
34
RECT
ZIG
ARM
24.3
17.9
RECT_zz6ac12_C180H38
180
38
RECT
ZIG
ARM
28.6
17.9
RECT_zz6ac14_C208H42
208
42
RECT
ZIG
ARM
32.9
17.9
RECT_zz6ac16_C236H46
236
46
RECT
ZIG
ARM
37.2
17.9
RECT_zz6ac18_C264H50
264
50
RECT
ZIG
ARM
41.5
17.9
RECT_zz8ac2_C52H22
52
22
RECT
ZIG
ARM
22.7
7.2
RECT_zz8ac4_C88H26
88
26
RECT
ZIG
ARM
22.8
11.5
RECT_zz8ac6_C124H30
124
30
RECT
ZIG
ARM
22.8
15.8
RECT_zz8ac8_C160H34
160
34
RECT
ZIG
ARM
22.8
20.1
RECT_zz8ac10_C196H38
196
38
RECT
ZIG
ARM
24.3
22.8
RECT_zz8ac12_C232H42
232
42
RECT
ZIG
ARM
28.6
22.8
RECT_zz8ac14_C268H46
268
46
RECT
ZIG
ARM
32.8
22.8
RECT_zz10ac2_C64H26
64
26
RECT
ZIG
ARM
27.6
7.2
RECT_zz10ac4_C108H30
108
30
RECT
ZIG
ARM
27.7
11.5
RECT_zz10ac6_C152H34
152
34
RECT
ZIG
ARM
27.7
15.8
S3
RECT_zz10ac8_C196H38
196
38
RECT
ZIG
ARM
27.7
20.1
RECT_zz10ac10_C240H42
240
42
RECT
ZIG
ARM
27.7
24.3
RECT_zz10ac12_C284H46
284
46
RECT
ZIG
ARM
28.6
27.7
RECT_zz12ac2_C76H30
76
30
RECT
ZIG
ARM
32.5
7.2
RECT_zz12ac4_C128H34
128
34
RECT
ZIG
ARM
32.6
11.5
RECT_zz12ac6_C180H38
180
38
RECT
ZIG
ARM
32.6
15.8
RECT_zz12ac8_C232H42
232
42
RECT
ZIG
ARM
32.6
20.1
RECT_zz12ac10_C284H46
284
46
RECT
ZIG
ARM
32.6
24.3
RECT_zz14ac2_C88H34
88
34
RECT
ZIG
ARM
37.4
7.2
RECT_zz14ac4_C148H38
148
38
RECT
ZIG
ARM
37.5
11.5
RECT_zz14ac6_C208H42
208
42
RECT
ZIG
ARM
37.5
15.8
RECT_zz14ac8_C268H46
268
46
RECT
ZIG
ARM
37.5
20.1
RECT_zz16ac2_C100H38
100
38
RECT
ZIG
ARM
42.3
7.2
RECT_zz16ac4_C168H42
168
42
RECT
ZIG
ARM
42.4
11.5
RECT_zz16ac6_C236H46
236
46
RECT
ZIG
ARM
42.4
15.8
RECT_zz18ac2_C112H42
112
42
RECT
ZIG
ARM
47.2
7.2
RECT_zz18ac4_C188H46
188
46
RECT
ZIG
ARM
47.3
11.5
RECT_zz18ac6_C264H50
264
50
RECT
ZIG
ARM
47.4
15.8
RECT_zz20ac2_C124H46
124
46
RECT
ZIG
ARM
52.1
7.2
RECT_zz20ac4_C208H50
208
50
RECT
ZIG
ARM
52.2
11.5
RECT_zz20ac6_C292H54
292
54
RECT
ZIG
ARM
52.3
15.8
RECT_zz22ac2_C136H50
136
50
RECT
ZIG
ARM
57.0
7.2
RECT_zz22ac4_C228H54
228
54
RECT
ZIG
ARM
57.2
11.5
RECT_zz24ac2_C148H54
148
54
RECT
ZIG
ARM
61.9
7.2
RECT_zz24ac4_C248H58
248
58
RECT
ZIG
ARM
62.0
11.5
RECT_zz26ac2_C160H58
160
58
RECT
ZIG
ARM
66.8
7.2
RECT_zz26ac4_C268H62
268
62
RECT
ZIG
ARM
67.0
11.5
RECT_zz28ac2_C172H62
172
62
RECT
ZIG
ARM
71.7
7.2
RECT_zz28ac4_C288H66
288
66
RECT
ZIG
ARM
71.9
11.5
RECT_zz30ac2_C184H66
184
66
RECT
ZIG
ARM
76.6
7.2
RECT_zz32ac2_C196H70
196
70
RECT
ZIG
ARM
81.6
7.2
TRI_ARM_C36H18
36
18
TRI
ARM
ARM
13.6
11.8
TRI_ARM_C60H24
60
24
TRI
ARM
ARM
17.9
15.5
TRI_ARM_C90H30
90
30
TRI
ARM
ARM
22.1
19.2
TRI_ARM_C126H36
126
36
TRI
ARM
ARM
26.4
22.9
TRI_ARM_C168H42
168
42
TRI
ARM
ARM
30.7
26.6
TRI_ARM_C216H48
216
48
TRI
ARM
ARM
35.0
30.3
TRI_ZIG_C22H12
22
12
TRI
ZIG
ZIG
9.3
9.2
TRI_ZIG_C46H18
46
18
TRI
ZIG
ZIG
14.2
13.5
TRI_ZIG_C78H24
78
24
TRI
ZIG
ZIG
19.1
17.8
TRI_ZIG_C118H30
118
30
TRI
ZIG
ZIG
24.0
22.0
TRI_ZIG_C166H36
166
36
TRI
ZIG
ZIG
28.9
26.3
TRI_ZIG_C222H42
222
42
TRI
ZIG
ZIG
33.8
30.6
TRI_ZIG_C286H48
286
48
TRI
ZIG
ZIG
38.8
34.8
S4
Table S2. BIOVIA Ma e ials S udio desc ip o s chosen o he 98 GNFs.
A om Volumes and Su aces
VAMP Elec os a ics
Connolly su ace a ea
To al ene gy
Connolly su ace occupied olume
Elec onic ene gy
Sol en su ace a ea
Hea o o ma ion
Sol en su ace occupied olume
HOMO eigen alue
A omis ic Desc ip o s
LUMO eigen alue
To al molecula mass
Molecula su ace a ea
A om coun
Molecula poin g oup
Elemen coun
To al dipole
DMol3 Molecula
Dipole x
To al ene gy
Dipole y
Binding ene gy
Dipole z
HOMO ene gy
Quad upole xx
LUMO ene gy
Quad upole xy
LUMO-HOMO ene gy
Quad upole yy
To al dipole
Quad upole xz
Dipole x
Quad upole yz
Dipole y
Quad upole zz
Dipole z
Oc upole xxx
Dielec ic ene gy
Oc upole xxy
Sol a ion ene gy
Oc upole xxz
Su ace a ea
Oc upole xyy
Ca i y olume
Oc upole xyz
Fo ci e Ene ge ics
Oc upole xzz
To al ene gy
Oc upole yyy
Non bond ene gy
Oc upole yyz
an de Waals ene gy
Oc upole yzz
Spa ial Desc ip o s
Oc upole zzz
Molecula a ea
To al ZDO dipole
Molecula olume
ZDO Dipole x
Molecula densi y
ZDO Dipole y
P incipal momen s o ine ia
ZDO Dipole z
P incipal momen o ine ia X
Mean pola izabili y
P incipal momen o ine ia Y
P incipal momen o ine ia Z
Radius o gy a ion
Ellipsoidal olume
Shadow a ea: XY plane
Shadow a ea: YZ plane
Shadow a ea: ZX plane
Shadow a ea ac ion: XY plane
Shadow a ea ac ion: YZ plane
Shadow a ea ac ion: ZX plane
Shadow leng h: LX
Shadow leng h: LY
Shadow leng h: LZ
Shadow a io
S5
Table S3. Human p o eins (100) conside ed in his wo k.
Family
PID
Family
PID
ANTITUMOR
2 mn
METAL BINDING
2kax
APOPTOSIS
1o9k
MONOOXYGENASE
5pah
2o2m
OXIDOREDUCTASE
1 9o
2ac0
4gqs
1e31
4x z
CARRIER
1ao6
2hi4
CELL ADHESION
4oeo
3gph
1p53
3gzo
CHROMOSOMAL
1ubq
1dg
COMPLEMENT
1gkg
1d7w
CYTOKINE
1m8a
3b96
1i1b
1u3u
5m2m
6dqg
1il8
5l01
1msg
4 8
ELECTRON TRANSPORT
5z62
2z5y
HORMONE
1 z
1ba9
6gnq
5 e8
HYDROLASE
1gqs
OXYGEN STORAGE/TRANSPORT
2h35
1p0p
SIGNALING
1 o5
1owe
4 l5
4gwc
2mgs
4c6i
4g5q
3lii
6pxw
2c2m
STUCTURAL
6 5
2pm8
TRANSCRIPTION
1s c
4zcg
4dm4
2glq
TRANSFERASE
3w8q
1m6d
2e9n
1yk8
2nz
1 6h
4 sm
3kme
3i5z
4gqq
2wzb
1l6j
4g1n
IMMUNE SYSTEM
4gl
5ikp
4 qe
1o h
5d14
4ijq
3oxs
3ie3
4mhe
2a d
ISOMERASE
4 m9
4ic8
1ek5
4x90
4z j
4ez3
LIPID BINDING
1g5w
2xi
LYASE
2b3x
2zb2
5d6b
TRANSPORT
2jk4
4 p
6pz
LIGASE (CARBOXYLATE)
2hgs
5eqg
MEMBRANE
6ag
6c0
7e1z
4ac
6i g
4ac
2zn
S6
Table S4. 33 GNFs (Column I) used o p e-p ocessing, model op imiza ion, and aining o Random Fo es
p edic i e models; 7 GNFs (Column II) used o es ing he pe o mance o he models.
I. G aphene lake ( aining se )
II. G aphene lake ( es ing se )
HEX_ARM_C42H18
HEX_ZIG_C54H18
HEX_ARM_C84H24
HEX_ZIG_C96H24
HEX_ZIG_C24H12
RECT_zz2ac4_C28H14
HEX_ZIG_C150H30
RECT_zz6ac12_C180H38
RECT_zz2ac2_C16H10
RECT_zz8ac4_C88H26
RECT-zz4ac2-C28H14
TRI_ARM_C60H24
RECT-zz4ac4-C48H18
TRI_ARM_C90H30
RECT-zz4ac10-C108H30
RECT-zz4ac18-C188H46
RECT-zz6ac2-C40H18
RECT_zz6ac6_C96H26
RECT_zz6ac16_C236H46
RECT-zz8ac2-C52H22
RECT-zz8ac8-C160H34
RECT-zz10ac2-C64H26
RECT-zz10ac6-C152H34
RECT-zz12ac2-C76H30
RECT-zz12ac4-C128H34
RECT-zz14ac2-C88H34
RECT-zz14ac6-C208H42
RECT-zz16ac2-C100H38
RECT-zz18ac2-C112H42
RECT-zz20ac2-C124H46
RECT-zz22ac2-C136H50
RECT-zz24ac2-C148H54
RECT-zz26ac2-C160H58
RECT-zz28ac2-C172H62
RECT-zz30ac2-C184H66
RECT-zz32ac2-C196H70
TRI_ARM_C36H18
TRI_ARM_C216H48
TRI_ZIG_C22H12
TRI_ZIG_C46H18
S7
Table S5. In ensi ies, in km/mol, and i s in a ed equencies, in cm-1, p edic ed o he mos ele an
ib a ional modes, calcula ed wi h wB97x/de 2-TZVP o h ee GNFs – HEX_ZIG_C54H18,
RECT_zz2ac4_C28H14 and TRI_ARM_C60H24 –, sampling he ypes h ee shapes (HEX, RECT and TRI), he
wo ypes o edges (ARM, ZIG) and di e en sizes (42, 72 and 82 a oms). The scaling ac o applied is 1.0.
The inal Gibbs ee ene gy, in Eh, calcula ed as G = H - T*S, o hese h ee GFNs is also epo ed.
GFN Mode F equency / cm-1 In ensi y / km.mol-1 Gibbs / Eh
HEX_ZIG_C54H18
56
80
102
129
130
145
146
195
196
623.05
834.20
973.42
1199.60
1200.12
1328.47
1329.62
1696.40
1696.53
39.79
92.57
172.55
16.41
17.15
24.90
25.76
15.83
15.03
-2068.54
RECT_zz2ac4_C28H14
38
45
48
54
56
97
106
678.93
792.42
831.30
901.41
913.08
1486.21
1655.87
16.48
22.07
27.73
105.68
45.78
32.46
18.60
-1075.30
TRI_ARM_C60H24
48
93
98
104
168
169
183
193
194
198
199
201
202
478.98
814.93
848.75
871.40
1314.55
1316.02
1395.81
1481.33
1482.29
1503.57
1503.88
1533.03
1534.21
14.66
152.79
88.77
112.73
22.07
21.78
15.04
17.57
16.98
21.23
21.77
34.14
33.95
-2300.70
S8
Table S6. Docking mean (100 conside ed p o eins) binding a ini y and s anda d de ia ion o he p o ein
– g aphene lakes in e ac ion pe ca bon a om in lake.
G aphene lake nC Binding a ini y / kcal.mol-1 S anda d de ia ion / kcal.mol-1
HEX_ARM_C42
42
-0.3
0.0
HEX_ARM_C84
84
-0.2
0.0
HEX_ARM_C222
222
-0.1
0.0
HEX_ZIG_C24
24
-0.4
0.1
HEX_ZIG_C54
54
-0.2
0.0
HEX_ZIG_C96
96
-0.2
0.0
HEX_ZIG_C150
150
-0.1
0.0
RECT_zz2ac2_C16
16
-0.5
0.1
RECT_zz2ac4_C28
28
-0.4
0.0
RECT_zz4ac2_C28
28
-0.4
0.1
RECT_zz4ac4_C48
48
-0.3
0.0
RECT_zz4ac10_C108
108
-0.2
0.0
RECT_zz4ac18_C188
188
-0.1
0.0
RECT_zz6ac2_C40
40
-0.3
0.0
RECT_zz6ac6_C96
96
-0.2
0.0
RECT_zz6ac12_C180
180
-0.1
0.0
RECT_zz6ac16_C236
236
-0.1
0.0
RECT_zz8ac2_C52
52
-0.3
0.0
RECT_zz8ac4_C88
88
-0.2
0.0
RECT_zz8ac8_C160
160
-0.1
0.0
RECT_zz10ac2_C64
64
-0.2
0.0
RECT_zz10ac6_c152
152
-0.1
0.0
RECT_zz12ac2_C76
76
-0.2
0.0
RECT_zz12ac4_C128
128
-0.2
0.0
RECT_zz14ac2_C88
88
-0.2
0.0
RECT_zz14ac6_C208
208
-0.1
0.0
RECT_zz16ac2_C100
100
-0.2
0.0
RECT_zz18ac2_C112
112
-0.1
0.0
RECT_zz20ac2_C124
124
-0.1
0.0
RECT_zz22ac2_C136
136
-0.1
0.0
RECT_zz24ac2_C148
148
-0.1
0.0
RECT_zz26ac2_C160
160
-0.1
0.0
RECT_zz28ac2_C172
172
-0.1
0.0
RECT_zz30ac2_C184
184
-0.1
0.0
RECT_zz32ac2_C196
196
-0.1
0.0
TRI_ARM_C36
36
-0.3
0.0
TRI_ARM_C60
60
-0.2
0.0
TRI_ARM_C90
90
-0.2
0.0
TRI_ARM_C216
216
-0.1
0.0
TRI_ZIG_C22
22
-0.4
0.1
TRI_ZIG_C46
46
-0.3
0.0
TRI_ZIG_C118
118
-0.2
0.0
S9
Table S7. F ee ene gy o pene a ion, pe ca bon a om in lake, h ough he ou ypes o memb anes
conside ed in his wo k – DMPC, DOPC, POPC and SOPC – calcula ed a he cen e o he memb ane o
g aphene lakes.
S uc u e nC
DMPC
DOPC
POPC
SOPC
ΔG / kcal mol-1
ΔG / kcal mol-1
ΔG / kcal mol-1
ΔG / kcal
HEX_ARM_C42H18
42
-0.26
-0.26
-0.26
-0.27
HEX_ARM_C84H24
84
-0.25
-0.25
-0.24
-0.24
HEX_ZIG_C24H12
24
-0.30
-0.29
-0.30
-0.30
HEX_ZIG_C54H18
54
-0.26
-0.26
-0.26
-0.26
HEX_ZIG_C96H24
96
-0.25
-0.25
-0.24
-0.24
HEX_ZIG_C150H30
150
-0.23
-0.24
-0.22
-0.22
RECT_zz2ac2_C16H10
16
-0.32
-0.32
-0.32
-0.32
RECT_zz2ac4_C28H14
28
-0.29
-0.29
-0.29
-0.29
RECT_zz4ac2_C28H14
28
-0.30
-0.30
-0.30
-0.30
RECT_zz4ac4_C48H18
48
-0.27
-0.27
-0.27
-0.27
RECT_zz4ac10_C108H30
108
-0.23
-0.24
-0.22
-0.22
RECT_zz4ac18_C188H46
188
-0.18
-0.19
-0.18
-0.17
RECT_zz6ac2_C40H18
40
-0.29
-0.29
-0.29
-0.29
RECT_zz6ac6_C96H26
96
-0.24
-0.25
-0.24
-0.24
RECT_zz6ac12_C180H38
180
-0.19
-0.22
-0.19
-0.19
RECT_zz6ac16_C236H46
236
-0.18
-0.20
-0.18
-0.17
RECT_zz8ac2_C52H22
52
-0.28
-0.29
-0.28
-0.27
RECT_zz8ac4_C88H26
88
-0.25
-0.26
-0.24
-0.24
RECT_zz8ac8_C160H34
160
-0.17
-0.18
-0.17
-0.16
RECT_zz10ac2_C64H26
64
-0.27
-0.29
-0.27
-0.26
RECT_zz10ac6_C152H34
152
-0.20
-0.22
-0.19
-0.19
RECT_zz12ac2_C76H30
76
-0.26
-0.28
-0.26
-0.25
RECT_zz12ac4_C128H34
128
-0.21
-0.23
-0.21
-0.21
RECT_zz14ac2_C88H34
88
-0.25
-0.27
-0.25
-0.25
RECT_zz14ac6_C208H42
208
-0.07
-0.10
-0.06
-0.06
RECT_zz16ac2_C100H38
100
-0.24
-0.26
-0.24
-0.24
RECT_zz18ac2_C112H42
112
-0.23
-0.26
-0.23
-0.23
RECT_zz20ac2_C124H46
124
-0.22
-0.25
-0.22
-0.22
RECT_zz22ac2_C136H50
136
-0.22
-0.24
-0.22
-0.21
RECT_zz24ac2_C148H54
148
-0.21
-0.23
-0.21
-0.21
RECT_zz26ac2_C160H58
160
-0.21
-0.23
-0.21
-0.21
RECT_zz28ac2_C172H62
172
-0.19
-0.21
-0.19
-0.19
RECT_zz30ac2_C184H66
184
-0.19
-0.21
-0.19
-0.19
RECT_zz32ac2_C196H70
196
-0.19
-0.21
-0.19
-0.19
TRI_ARM_C36H18
36
-0.29
-0.29
-0.29
-0.29
TRI_ARM_C60H24
60
-0.27
-0.27
-0.27
-0.27
TRI_ARM_C90H30
90
-0.25
-0.26
-0.25
-0.25
TRI_ARM_C216H48
216
-0.21
-0.22
-0.21
-0.20
TRI_ZIG_C22H12
22
-0.14
-0.14
-0.13
-0.13
TRI_ZIG_C46H18
46
-0.06
-0.06
-0.05
-0.05
S16
Figu e S2. Docking esul s o (1) 1i1b and (2) 2hi4 p o eins wi h h ee g aphene lakes as ligands:
HEX_ZIG_C24 (magen a), RECT_zz2ac2_C16 (o ange) and TRI_ZIG_C22 (cyan). Panel (a) ep esen ing
p o ein-ligand con ac s o 1i1b p o ein wi h HEX_ZIG_C24 g aphene lake, (b) wi h RECT_zz2ac2_C16
g aphene lake and (c) wi h TRI_ZIG_C22 g aphene lake. Panel (e) ep esen ing p o ein-ligand con ac s
o 2hi4 p o ein wi h HEX_ZIG_C24 g aphene lake, ( ) wi h RECT_zz2ac2_C16 g aphene lake and (g) wi h
TRI_ZIG_C22 g aphene lake.
S17
Figu e S3. Rep esen a ion o he model plasma cell memb anes buil o un COSMOPe m calcula ions
and he ou ypes o lipids – dmpc, dopc, popc and sopc – conside ed in his wo k. Colo code: ed
ep esen ing he wa e molecules placed ou side he lipid memb ane; blue ep esen ing he pola heads
and g ey ep esen ing he non-pola chains o he lipids.
Figu e S4. F ee ene gy, ΔG, p o ile h ough he ou memb ane ypes conside ed in his wo k – DMPC,
DOPC, POPC and SOPC –, measu ed a he cen e o he memb ane, ene gy exp essed pe numbe o
ca bon a oms.
S18
Figu e S5. P edic ion o (1) ee ene gy ΔG, (2) di usion, (3) en opy and (4) pe meabili y h ough (a)
DMPC, (b) DOPC, (c) POPC and (d) SOPC memb anes o a o al o 11 g aphene lakes, sampling di e en
shapes, edges and sizes.
S19
Figu e S6. P edic ion o (a) ee ene gy ΔG, (b) di usion and (c) pe meabili y measu ed a he cen e o
he memb ane (dmpc, dopc, pocp and sopc) o a o al o 40 g aphene lakes, sampling di e en shapes,
edges and sizes, so ed by shape (HEX, RECT and TRI) and by numbe o ca bon a oms in each shape ype.
Figu e S7. P edic ion o (a) ee ene gy ΔG, (b) di usion and (c) pe meabili y measu ed a he cen e o
he memb ane (DMPC, DOPC, POCP and SOPC) o a o al o 16 RECT g aphene lakes, all o hem ha ing
wo g aphene ings along he a mchai edge (ac2) while a ying he numbe o ings along he zigzag edge
– om 2 o 32 –, so ed by (la ges ) size, in Å.
S20
Figu e S8. Sc ee Plo o P incipal Componen s (FAMD): Pe cen age o Explained Va iance.
Figu e S9. Ba plo o loadings in absolu e alues, o de ed om mos o leas in luen ial. Each ba
ep esen s a a iable, and i s leng h co esponds o he magni ude o he loading in he espec i e
P incipal Componen (PC). The dashed line indica es he h eshold alue (0.65 o PC1, 0.5 o PC2 and
PC3, 0.45 o PC4, and 0.35 o PC5). G ey ba s ep esen a iables ha exceed he de ined h eshold.
S21
Figu e S10. Co ela ion ma ix. Each elemen in he ma ix ep esen s he s eng h and di ec ion o he
co ela ion be ween a pai o a iables, based on pai wise Spea man co ela ions, which ange om -1 o
1. The ma ix was compu ed using he 44 selec ed a iables de i ed om he Fac o Analysis o Mixed
Da a (FAMD). The co ela ion alues a e depic ed by ci cles, whe e he size o each ci cle co esponds o
he magni ude o he co ela ion (la ge ci cles indica e s onge co ela ions). A colo g adien is used o
ep esen he co ela ion alues, wi h blue indica ing nega i e co ela ions, whi e indica ing co ela ions
nea ze o, and ed indica ing posi i e co ela ions. Only he uppe iangle o he ma ix is shown, as he
lowe iangle is edundan due o he symme y o he co ela ion alues. The diagonal o he ma ix is
no shown.
