Modeling and Computations of the Intramolecular Electron Transfer process in the Two-Heme Protein Cytochrome c 4
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1 Eletri Supplemetary Material (ESI) fr Pysial Cemistry Cemial Pysis Tis jural is Te Ower Sieties 2012 Supprtig Ifrmati Mdelig ad Cmputatis f te Itramleular Eletr Trasfer press i te Tw-Heme Prtei Cytrme 4 Reat R. Nazmutdiv, a Miael D. Brstei, a Tamara T. Zikieva, a Qiji Ci, * b Jigdg Zag, b ad Jes Ulstrup * b a b Kaza Natial Resear Telgial Uiversity, Kaza, Republi Tatarsta, Russia Federati. Departmet f Cemistry, Teial Uiversity f Demark, DK-2800, Lygby, Demark. (* Crrespdig autrs. ju@kemi.dtu.dk; q@kemi.dtu.dk. ) Tis supprtig ifrmati iludes 3 Figures ad 7 Tables fr te details: te ptetial eergy surfaes f te yt 4 eme grup vs. te rtati agle f metiie ad istidie ligads; Optimized struture f yt 4 eme grup (x., lw spi state) wit fur water mleules; Seleted virtual rbitals f yt 4 (Red) as pssible adidates fr bridge-assisted ET; Table f Parameters f te Kiara ptetial; Tables f Cartesia rdiates (Å) ad te atmi CelpG arges desribig te ptimized yt 4 eme grup strutures; Table f alulated vibratial frequeies f seleted alulated Rama bads. S1 1
2 E tt, ev E, ev Eletri Supplemetary Material (ESI) fr Pysial Cemistry Cemial Pysis Tis jural is Te Ower Sieties ,8 metiie a 0,6 0,4 istidie 0,2 0, , grad 0,2 metiie b 0,1 istidie 0, grad Figure S1. Ptetial eergy surfaes f te yt 4 eme grup vs. te rtati agle f metiie ad istidie ligads relative t te eme rig alulated fr a lw spi xidized (a) ad siglet redued (b) states. Te ttal eergies f fully ptimized strutures are take as referee pit. S2 2
3 Eletri Supplemetary Material (ESI) fr Pysial Cemistry Cemial Pysis Tis jural is Te Ower Sieties 2012 Figure S2. Optimized struture f yt 4 eme grup i its xidized ad lw spi state assiatig wit fur H 2 O mleules. S3 3
4 Eletri Supplemetary Material (ESI) fr Pysial Cemistry Cemial Pysis Tis jural is Te Ower Sieties 2012 Figure 3. Seleted virtual rbitals f yt 4 (redued frm) as pssible adidates fr bridge assisted ET. S4 4
5 Eletri Supplemetary Material (ESI) fr Pysial Cemistry Cemial Pysis Tis jural is Te Ower Sieties 2012 Table S1. Te parameters f te Kiara ptetial, eq.(14) alulated usig te data at te website ttp://lrb.jir.ru/kafedra/tml/fr_studets/fr_studets.stml (V. A. Osipv, Wrkbk bipysis). atm pair & 100 (ev) (Å) HH CC NN OO SS & As te tributi f te Fe atms t te -Culmb term is rater mir, we did t ilude tem i te alulatis. Table S2. Cartesia rdiates (Å) ad te atmi CelpG arges desribig te ptimized struture f yt 4 eme grup i te xidized state (m s = 2). atm x y z q fe S5 5
6 S6 Eletri Supplemetary Material (ESI) fr Pysial Cemistry Cemial Pysis Tis jural is Te Ower Sieties 2012
7 7 s S7 Eletri Supplemetary Material (ESI) fr Pysial Cemistry Cemial Pysis Tis jural is Te Ower Sieties 2012
8 Eletri Supplemetary Material (ESI) fr Pysial Cemistry Cemial Pysis Tis jural is Te Ower Sieties 2012 Table S3. Cartesia rdiates (Å) ad te atmi CelpG arges desribig te ptimized struture f te yt 4 eme grup i te xidized state (m s = 4). atm x y z q fe S8 8
9 S9 Eletri Supplemetary Material (ESI) fr Pysial Cemistry Cemial Pysis Tis jural is Te Ower Sieties 2012
10 Eletri Supplemetary Material (ESI) fr Pysial Cemistry Cemial Pysis Tis jural is Te Ower Sieties 2012 s S10 10
11 Eletri Supplemetary Material (ESI) fr Pysial Cemistry Cemial Pysis Tis jural is Te Ower Sieties 2012 Table S4. Cartesia rdiates (Å) ad te atmi CelpG arges desribig te ptimized struture f deprtated (dp) yt 4 eme grup i te xidized state (m s = 2). atm x y z q fe S11 11
12 12 s S12 Eletri Supplemetary Material (ESI) fr Pysial Cemistry Cemial Pysis Tis jural is Te Ower Sieties 2012
13 Eletri Supplemetary Material (ESI) fr Pysial Cemistry Cemial Pysis Tis jural is Te Ower Sieties S13 13
14 Eletri Supplemetary Material (ESI) fr Pysial Cemistry Cemial Pysis Tis jural is Te Ower Sieties 2012 Table S5. Cartesia rdiates (Å) ad te atmi CelpG arges desribig te ptimized struture f yt 4 eme grup i te redued state (m s = 1). atm x y z q fe S14 14
15 S15 Eletri Supplemetary Material (ESI) fr Pysial Cemistry Cemial Pysis Tis jural is Te Ower Sieties 2012
16 Eletri Supplemetary Material (ESI) fr Pysial Cemistry Cemial Pysis Tis jural is Te Ower Sieties 2012 s S16 16
17 Eletri Supplemetary Material (ESI) fr Pysial Cemistry Cemial Pysis Tis jural is Te Ower Sieties 2012 Table S6. Cartesia rdiates (Å) ad te atmi CelpG arges desribig te ptimized struture f yt 4 eme grup i te redued state (m s = 4). atm x y z q fe S17 17
18 18 s S18 Eletri Supplemetary Material (ESI) fr Pysial Cemistry Cemial Pysis Tis jural is Te Ower Sieties 2012
19 Eletri Supplemetary Material (ESI) fr Pysial Cemistry Cemial Pysis Tis jural is Te Ower Sieties S19
Supporting information
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