(* Generated by JWS Online *) (* This is an experimental feature of JWS Online. Please report any mistakes.*) (* Note that the following notable SBML entities or features are not supported in notebook outputyet: *) (* Events *) (* Constraints *) (* Units and UnitDefinitions *) (* AlgebraicRules *) (* conversionFactors *) variables = { ACE[t], BPG[t], F16P[t], F6P[t], G6P[t], GLCi[t], NAD[t], NADH[t], P2G[t], P3G[t], PEP[t], PYR[t], Prb[t], TRIO[t] }; initialValues = { ACE[0] == 0.04, BPG[0] == 0.0, F16P[0] == 0.1, F6P[0] == 0.28, G6P[0] == 1.39, GLCi[0] == 0.087, NAD[0] == 1.2, NADH[0] == 0.39, P2G[0] == 0.1, P3G[0] == 0.1, PEP[0] == 0.1, PYR[0] == 3.36, Prb[0] == 5.0, TRIO[0] == 5.17 }; rates = { v\[LetterSpace]1, v\[LetterSpace]10, v\[LetterSpace]11, v\[LetterSpace]12, v\[LetterSpace]13, v\[LetterSpace]14, v\[LetterSpace]15, v\[LetterSpace]16, v\[LetterSpace]17, v\[LetterSpace]2, v\[LetterSpace]3, v\[LetterSpace]4, v\[LetterSpace]5, v\[LetterSpace]6, v\[LetterSpace]7, v\[LetterSpace]8, v\[LetterSpace]9 }; rateEquations = { v\[LetterSpace]1 -> (VmGLK*(-((G6P[t]*(SUMAXP - (SUMAXP^2 - 2*SUMAXP*Prb[t] + 8*KeqAK*SUMAXP*Prb[t] + Prb[t]^2 - 4*KeqAK*Prb[t]^2)^0.5))/((1 - 4*KeqAK)*KeqGLK)) + (GLCi[t]*(-SUMAXP + Prb[t] - 4*KeqAK*Prb[t] + (SUMAXP^2 - 2*SUMAXP*Prb[t] + 8*KeqAK*SUMAXP*Prb[t] + Prb[t]^2 - 4*KeqAK*Prb[t]^2)^0.5))/(2 - 8*KeqAK)))/(KmGLKATP*KmGLKGLCi*(1 + G6P[t]/KmGLKG6P + GLCi[t]/KmGLKGLCi)*(1 + (SUMAXP - (SUMAXP^2 - 2*SUMAXP*Prb[t] + 8*KeqAK*SUMAXP*Prb[t] + Prb[t]^2 - 4*KeqAK*Prb[t]^2)^0.5)/((1 - 4*KeqAK)*KmGLKADP) + (-SUMAXP + Prb[t] - 4*KeqAK*Prb[t] + (SUMAXP^2 - 2*SUMAXP*Prb[t] + 8*KeqAK*SUMAXP*Prb[t] + Prb[t]^2 - 4*KeqAK*Prb[t]^2)^0.5)/((2 - 8*KeqAK)*KmGLKATP))), v\[LetterSpace]10 -> (VmENO*(P2G[t] - PEP[t]/KeqENO))/(KmENOP2G*(1 + P2G[t]/KmENOP2G + PEP[t]/KmENOPEP)), v\[LetterSpace]11 -> (VmPYK*((PEP[t]*(SUMAXP - (SUMAXP^2 - 2*SUMAXP*Prb[t] + 8*KeqAK*SUMAXP*Prb[t] + Prb[t]^2 - 4*KeqAK*Prb[t]^2)^0.5))/(1 - 4*KeqAK) - ((-SUMAXP + Prb[t] - 4*KeqAK*Prb[t] + (SUMAXP^2 - 2*SUMAXP*Prb[t] + 8*KeqAK*SUMAXP*Prb[t] + Prb[t]^2 - 4*KeqAK*Prb[t]^2)^0.5)*PYR[t])/((2 - 8*KeqAK)*KeqPYK)))/(KmPYKADP*KmPYKPEP*(1 + (SUMAXP - (SUMAXP^2 - 2*SUMAXP*Prb[t] + 8*KeqAK*SUMAXP*Prb[t] + Prb[t]^2 - 4*KeqAK*Prb[t]^2)^0.5)/((1 - 4*KeqAK)*KmPYKADP) + (-SUMAXP + Prb[t] - 4*KeqAK*Prb[t] + (SUMAXP^2 - 2*SUMAXP*Prb[t] + 8*KeqAK*SUMAXP*Prb[t] + Prb[t]^2 - 4*KeqAK*Prb[t]^2)^0.5)/((2 - 8*KeqAK)*KmPYKATP))*(1 + PEP[t]/KmPYKPEP + PYR[t]/KmPYKPYR)), v\[LetterSpace]12 -> (VmPDC*PYR[t]^nPDC)/(KmPDCPYR^nPDC*(1 + PYR[t]^nPDC/KmPDCPYR^nPDC)), v\[LetterSpace]13 -> KSUCC*ACE[t], v\[LetterSpace]14 -> (VmGLT*(GLCo - GLCi[t]/KeqGLT))/(KmGLTGLCo*(1 + GLCo/KmGLTGLCo + GLCi[t]/KmGLTGLCi + (0.91*GLCo*GLCi[t])/(KmGLTGLCi*KmGLTGLCo))), v\[LetterSpace]15 -> -((VmADH*(ETOH*NAD[t] - (ACE[t]*NADH[t])/KeqADH))/(KiADHNAD*KmADHETOH*(1 + (ETOH*KmADHNAD)/(KiADHNAD*KmADHETOH) + (KmADHNADH*ACE[t])/(KiADHNADH*KmADHACE) + NAD[t]/KiADHNAD + (ETOH*NAD[t])/(KiADHNAD*KmADHETOH) + (ETOH*ACE[t]*NAD[t])/(KiADHACE*KiADHNAD*KmADHETOH) + (KmADHNADH*ACE[t]*NAD[t])/(KiADHNAD*KiADHNADH*KmADHACE) + NADH[t]/KiADHNADH + (ETOH*KmADHNAD*NADH[t])/(KiADHNAD*KiADHNADH*KmADHETOH) + (ACE[t]*NADH[t])/(KiADHNADH*KmADHACE) + (ETOH*ACE[t]*NADH[t])/(KiADHETOH*KiADHNADH*KmADHACE)))), v\[LetterSpace]16 -> (VmG3PDH*(-((GLY*NAD[t])/KeqG3PDH) + (NADH[t]*TRIO[t])/(1 + KeqTPI)))/(KmG3PDHDHAP*KmG3PDHNADH*(1 + NAD[t]/KmG3PDHNAD + NADH[t]/KmG3PDHNADH)*(1 + GLY/KmG3PDHGLY + TRIO[t]/((1 + KeqTPI)*KmG3PDHDHAP))), v\[LetterSpace]17 -> (KATPASE*(-SUMAXP + Prb[t] - 4*KeqAK*Prb[t] + (SUMAXP^2 - 2*SUMAXP*Prb[t] + 8*KeqAK*SUMAXP*Prb[t] + Prb[t]^2 - 4*KeqAK*Prb[t]^2)^0.5))/(2 - 8*KeqAK), v\[LetterSpace]2 -> (VmPGI*(-(F6P[t]/KeqPGI) + G6P[t]))/(KmPGIG6P*(1 + F6P[t]/KmPGIF6P + G6P[t]/KmPGIG6P)), v\[LetterSpace]3 -> KGLYCOGEN, v\[LetterSpace]4 -> KTREHALOSE, v\[LetterSpace]5 -> (gR*VmPFK*F6P[t]*(-SUMAXP + Prb[t] - 4*KeqAK*Prb[t] + (SUMAXP^2 - 2*SUMAXP*Prb[t] + 8*KeqAK*SUMAXP*Prb[t] + Prb[t]^2 - 4*KeqAK*Prb[t]^2)^0.5)*(1 + F6P[t]/KmPFKF6P + (-SUMAXP + Prb[t] - 4*KeqAK*Prb[t] + (SUMAXP^2 - 2*SUMAXP*Prb[t] + 8*KeqAK*SUMAXP*Prb[t] + Prb[t]^2 - 4*KeqAK*Prb[t]^2)^0.5)/((2 - 8*KeqAK)*KmPFKATP) + (gR*F6P[t]*(-SUMAXP + Prb[t] - 4*KeqAK*Prb[t] + (SUMAXP^2 - 2*SUMAXP*Prb[t] + 8*KeqAK*SUMAXP*Prb[t] + Prb[t]^2 - 4*KeqAK*Prb[t]^2)^0.5))/((2 - 8*KeqAK)*KmPFKATP*KmPFKF6P)))/((2 - 8*KeqAK)*KmPFKATP*KmPFKF6P*((L0*(1 + (CPFKF26BP*F26BP)/KPFKF26BP + (CPFKF16BP*F16P[t])/KPFKF16BP)^2*(1 + (2*CPFKAMP*KeqAK*(SUMAXP - (SUMAXP^2 - 2*SUMAXP*Prb[t] + 8*KeqAK*SUMAXP*Prb[t] + Prb[t]^2 - 4*KeqAK*Prb[t]^2)^0.5)^2)/((-1 + 4*KeqAK)*KPFKAMP*(SUMAXP - Prb[t] + 4*KeqAK*Prb[t] - (SUMAXP^2 - 2*SUMAXP*Prb[t] + 8*KeqAK*SUMAXP*Prb[t] + Prb[t]^2 - 4*KeqAK*Prb[t]^2)^0.5)))^2*(1 + (CiPFKATP*(-SUMAXP + Prb[t] - 4*KeqAK*Prb[t] + (SUMAXP^2 - 2*SUMAXP*Prb[t] + 8*KeqAK*SUMAXP*Prb[t] + Prb[t]^2 - 4*KeqAK*Prb[t]^2)^0.5))/((2 - 8*KeqAK)*KiPFKATP))^2*(1 + (CPFKATP*(-SUMAXP + Prb[t] - 4*KeqAK*Prb[t] + (SUMAXP^2 - 2*SUMAXP*Prb[t] + 8*KeqAK*SUMAXP*Prb[t] + Prb[t]^2 - 4*KeqAK*Prb[t]^2)^0.5))/((2 - 8*KeqAK)*KmPFKATP))^2)/((1 + F26BP/KPFKF26BP + F16P[t]/KPFKF16BP)^2*(1 + (2*KeqAK*(SUMAXP - (SUMAXP^2 - 2*SUMAXP*Prb[t] + 8*KeqAK*SUMAXP*Prb[t] + Prb[t]^2 - 4*KeqAK*Prb[t]^2)^0.5)^2)/((-1 + 4*KeqAK)*KPFKAMP*(SUMAXP - Prb[t] + 4*KeqAK*Prb[t] - (SUMAXP^2 - 2*SUMAXP*Prb[t] + 8*KeqAK*SUMAXP*Prb[t] + Prb[t]^2 - 4*KeqAK*Prb[t]^2)^0.5)))^2*(1 + (-SUMAXP + Prb[t] - 4*KeqAK*Prb[t] + (SUMAXP^2 - 2*SUMAXP*Prb[t] + 8*KeqAK*SUMAXP*Prb[t] + Prb[t]^2 - 4*KeqAK*Prb[t]^2)^0.5)/((2 - 8*KeqAK)*KiPFKATP))^2) + (1 + F6P[t]/KmPFKF6P + (-SUMAXP + Prb[t] - 4*KeqAK*Prb[t] + (SUMAXP^2 - 2*SUMAXP*Prb[t] + 8*KeqAK*SUMAXP*Prb[t] + Prb[t]^2 - 4*KeqAK*Prb[t]^2)^0.5)/((2 - 8*KeqAK)*KmPFKATP) + (gR*F6P[t]*(-SUMAXP + Prb[t] - 4*KeqAK*Prb[t] + (SUMAXP^2 - 2*SUMAXP*Prb[t] + 8*KeqAK*SUMAXP*Prb[t] + Prb[t]^2 - 4*KeqAK*Prb[t]^2)^0.5))/((2 - 8*KeqAK)*KmPFKATP*KmPFKF6P))^2)), v\[LetterSpace]6 -> (VmALD*(F16P[t] - (KeqTPI*TRIO[t]^2)/(KeqALD*(1 + KeqTPI)^2)))/(KmALDF16P*(1 + F16P[t]/KmALDF16P + TRIO[t]/((1 + KeqTPI)*KmALDDHAP) + (KeqTPI*TRIO[t])/((1 + KeqTPI)*KmALDGAP) + (KeqTPI*F16P[t]*TRIO[t])/((1 + KeqTPI)*KmALDF16P*KmALDGAPi) + (KeqTPI*TRIO[t]^2)/((1 + KeqTPI)^2*KmALDDHAP*KmALDGAP))), v\[LetterSpace]7 -> (-((VmGAPDHr*BPG[t]*NADH[t])/(KmGAPDHBPG*KmGAPDHNADH)) + (KeqTPI*VmGAPDHf*NAD[t]*TRIO[t])/((1 + KeqTPI)*KmGAPDHGAP*KmGAPDHNAD))/((1 + NAD[t]/KmGAPDHNAD + NADH[t]/KmGAPDHNADH)*(1 + BPG[t]/KmGAPDHBPG + (KeqTPI*TRIO[t])/((1 + KeqTPI)*KmGAPDHGAP))), v\[LetterSpace]8 -> (VmPGK*((KeqPGK*BPG[t]*(SUMAXP - (SUMAXP^2 - 2*SUMAXP*Prb[t] + 8*KeqAK*SUMAXP*Prb[t] + Prb[t]^2 - 4*KeqAK*Prb[t]^2)^0.5))/(1 - 4*KeqAK) - (P3G[t]*(-SUMAXP + Prb[t] - 4*KeqAK*Prb[t] + (SUMAXP^2 - 2*SUMAXP*Prb[t] + 8*KeqAK*SUMAXP*Prb[t] + Prb[t]^2 - 4*KeqAK*Prb[t]^2)^0.5))/(2 - 8*KeqAK)))/(KmPGKATP*KmPGKP3G*(1 + BPG[t]/KmPGKBPG + P3G[t]/KmPGKP3G)*(1 + (SUMAXP - (SUMAXP^2 - 2*SUMAXP*Prb[t] + 8*KeqAK*SUMAXP*Prb[t] + Prb[t]^2 - 4*KeqAK*Prb[t]^2)^0.5)/((1 - 4*KeqAK)*KmPGKADP) + (-SUMAXP + Prb[t] - 4*KeqAK*Prb[t] + (SUMAXP^2 - 2*SUMAXP*Prb[t] + 8*KeqAK*SUMAXP*Prb[t] + Prb[t]^2 - 4*KeqAK*Prb[t]^2)^0.5)/((2 - 8*KeqAK)*KmPGKATP))), v\[LetterSpace]9 -> (VmPGM*(-(P2G[t]/KeqPGM) + P3G[t]))/(KmPGMP3G*(1 + P2G[t]/KmPGMP2G + P3G[t]/KmPGMP3G)) }; parameters = { CPFKAMP -> 0.0845, CPFKATP -> 3.0, CPFKF16BP -> 0.397, CPFKF26BP -> 0.0174, CPFKF6P -> 0.0, CiPFKATP -> 100.0, F26BP -> 0.02, KATPASE -> 39.5, KGLYCOGEN -> 6.0, KPFKAMP -> 0.0995, KPFKF16BP -> 0.111, KPFKF26BP -> 0.000682, KSUCC -> 21.4, KTREHALOSE -> 2.4, KeqADH -> 6.9*^-05, KeqAK -> 0.45, KeqALD -> 0.069, KeqENO -> 6.7, KeqG3PDH -> 4300.0, KeqGLK -> 3800.0, KeqGLT -> 1.0, KeqPGI -> 0.314, KeqPGK -> 3200.0, KeqPGM -> 0.19, KeqPYK -> 6500.0, KeqTPI -> 0.045, KiADHACE -> 1.1, KiADHETOH -> 90.0, KiADHNAD -> 0.92, KiADHNADH -> 0.031, KiPFKATP -> 0.65, KmADHACE -> 1.11, KmADHETOH -> 17.0, KmADHNAD -> 0.17, KmADHNADH -> 0.11, KmALDDHAP -> 2.4, KmALDF16P -> 0.3, KmALDGAP -> 2.0, KmALDGAPi -> 10.0, KmENOP2G -> 0.04, KmENOPEP -> 0.5, KmG3PDHDHAP -> 0.4, KmG3PDHGLY -> 1.0, KmG3PDHNAD -> 0.93, KmG3PDHNADH -> 0.023, KmGAPDHBPG -> 0.0098, KmGAPDHGAP -> 0.21, KmGAPDHNAD -> 0.09, KmGAPDHNADH -> 0.06, KmGLKADP -> 0.23, KmGLKATP -> 0.15, KmGLKG6P -> 30.0, KmGLKGLCi -> 0.08, KmGLTGLCi -> 1.1918, KmGLTGLCo -> 1.1918, KmPDCPYR -> 4.33, KmPFKATP -> 0.71, KmPFKF6P -> 0.1, KmPGIF6P -> 0.3, KmPGIG6P -> 1.4, KmPGKADP -> 0.2, KmPGKATP -> 0.3, KmPGKBPG -> 0.003, KmPGKP3G -> 0.53, KmPGMP2G -> 0.08, KmPGMP3G -> 1.2, KmPYKADP -> 0.53, KmPYKATP -> 1.5, KmPYKPEP -> 0.14, KmPYKPYR -> 21.0, L0 -> 0.66, SUMAXP -> 4.1, VmADH -> 810.0, VmALD -> 322.258, VmENO -> 365.806, VmG3PDH -> 70.15, VmGAPDHf -> 1184.52, VmGAPDHr -> 6549.68, VmGLK -> 226.452, VmGLT -> 97.264, VmPDC -> 174.194, VmPFK -> 182.903, VmPGI -> 339.677, VmPGK -> 1306.45, VmPGM -> 2525.81, VmPYK -> 1088.71, gR -> 5.12, nPDC -> 1.9, CO2 -> 1.0, ETOH -> 50.0, GLCo -> 50.0, GLY -> 0.15, Glyc -> 0.0, SUCC -> 0.0, Trh -> 0.0, X -> 0.0, default\[LetterSpace]compartment -> 1.0 }; assignments = { }; events = { }; speciesAnnotations = { ACE[t]->"http://identifiers.org/obo.chebi/CHEBI%3A15343", BPG[t]->"urn:miriam:obo.chebi:28907", BPG[t]->"urn:miriam:kegg.compound:C00236", CO2[t]->"http://identifiers.org/obo.chebi/CHEBI%3A16526", ETOH[t]->"http://identifiers.org/obo.chebi/CHEBI%3A16236", F16P[t]->"urn:miriam:obo.chebi:16905", F16P[t]->"urn:miriam:kegg.compound:C00354", F6P[t]->"urn:miriam:kegg.compound:C00085", F6P[t]->"urn:miriam:obo.chebi:15946", G6P[t]->"urn:miriam:kegg.compound:C00092", G6P[t]->"urn:miriam:obo.chebi:17665", GLCi[t]->"http://identifiers.org/obo.chebi/CHEBI%3A17234", GLCo[t]->"http://identifiers.org/obo.chebi/CHEBI%3A17234", GLY[t]->"http://identifiers.org/obo.chebi/CHEBI%3A17754", Glyc[t]->"http://identifiers.org/obo.chebi/CHEBI%3A28087", NAD[t]->"urn:miriam:obo.chebi:15846", NADH[t]->"urn:miriam:obo.chebi:16908", NADH[t]->"urn:miriam:kegg.compound:C00004", P2G[t]->"urn:miriam:kegg.compound:C00631", P2G[t]->"urn:miriam:obo.chebi:17835", P3G[t]->"urn:miriam:kegg.compound:C00197", P3G[t]->"urn:miriam:obo.chebi:17794", PEP[t]->"urn:miriam:obo.chebi:18021", PEP[t]->"urn:miriam:kegg.compound:C00074", PYR[t]->"urn:miriam:obo.chebi:15361", PYR[t]->"urn:miriam:kegg.compound:C00022", SUCC[t]->"http://identifiers.org/obo.chebi/CHEBI%3A15741", SUCC[t]->"http://identifiers.org/kegg.compound/C00042", TRIO[t]->"http://identifiers.org/obo.chebi/CHEBI%3A29052", TRIO[t]->"http://identifiers.org/kegg.compound/C00111", Trh[t]->"http://identifiers.org/obo.chebi/CHEBI%3A27082" }; reactionAnnotations = { v\[LetterSpace]1->"http://identifiers.org/interpro/IPR001312", v\[LetterSpace]1->"http://identifiers.org/ec-code/2.7.1.1", v\[LetterSpace]10->"urn:miriam:kegg.reaction:R01518", v\[LetterSpace]11->"urn:miriam:kegg.reaction:R00658", v\[LetterSpace]12->"urn:miriam:kegg.reaction:R00200", v\[LetterSpace]13->"urn:miriam:kegg.reaction:R00224", v\[LetterSpace]15->"urn:miriam:kegg.reaction:R00754", v\[LetterSpace]16->"http://identifiers.org/ec-code/1.1.1.94", v\[LetterSpace]17->"urn:miriam:obo.go:0006200", v\[LetterSpace]2->"urn:miriam:kegg.reaction:R00299", v\[LetterSpace]5->"urn:miriam:kegg.reaction:R02740", v\[LetterSpace]6->"urn:miriam:kegg.reaction:R04779", v\[LetterSpace]6->"http://identifiers.org/ec-code/2.7.1.11", v\[LetterSpace]7->"urn:miriam:kegg.reaction:R01068", v\[LetterSpace]8->"urn:miriam:kegg.reaction:R01061", v\[LetterSpace]9->"urn:miriam:kegg.reaction:R01512" }; units = { {"time" -> "", "metabolite" -> "", "extent" -> ""} }; (* Time evolution *) odes = { ACE'[t] == 1.0*v\[LetterSpace]12 -1.0*v\[LetterSpace]15 -2.0*v\[LetterSpace]13, BPG'[t] == 1.0*v\[LetterSpace]7 -1.0*v\[LetterSpace]8, F16P'[t] == 1.0*v\[LetterSpace]5 -1.0*v\[LetterSpace]6, F6P'[t] == 1.0*v\[LetterSpace]2 -1.0*v\[LetterSpace]5, G6P'[t] == 1.0*v\[LetterSpace]1 -2.0*v\[LetterSpace]4 -1.0*v\[LetterSpace]3 -1.0*v\[LetterSpace]2, GLCi'[t] == 1.0*v\[LetterSpace]14 -1.0*v\[LetterSpace]1, NAD'[t] == 1.0*v\[LetterSpace]15 +1.0*v\[LetterSpace]16 -1.0*v\[LetterSpace]7 -3.0*v\[LetterSpace]13, NADH'[t] == 1.0*v\[LetterSpace]7 +3.0*v\[LetterSpace]13 -1.0*v\[LetterSpace]15 -1.0*v\[LetterSpace]16, P2G'[t] == 1.0*v\[LetterSpace]9 -1.0*v\[LetterSpace]10, P3G'[t] == 1.0*v\[LetterSpace]8 -1.0*v\[LetterSpace]9, PEP'[t] == 1.0*v\[LetterSpace]10 -1.0*v\[LetterSpace]11, PYR'[t] == 1.0*v\[LetterSpace]11 -1.0*v\[LetterSpace]12, Prb'[t] == 1.0*v\[LetterSpace]8 +1.0*v\[LetterSpace]11 -1.0*v\[LetterSpace]4 -1.0*v\[LetterSpace]3 -1.0*v\[LetterSpace]17 -1.0*v\[LetterSpace]5 -1.0*v\[LetterSpace]1, TRIO'[t] == 2.0*v\[LetterSpace]6 -1.0*v\[LetterSpace]7 -1.0*v\[LetterSpace]16 }; timeCourse = NDSolve[Join[odes, initialValues]//.rateEquations//.assignments//.parameters, variables, {t, 0, 100}]; (* Steady-state solution initialized with result of time evolution *) findRootEquations = odes /.D[_[t],t]->0; findRootVariables = Partition[Flatten[{#, #/.timeCourse/.t->100} &/@variables],2]; steadyStateVariables = FindRoot[findRootEquations//.rateEquations//.assignments//.parameters, findRootVariables, MaxIterations->100] fluxes = #//.assignments//.parameters/.steadyStateVariables&/@rateEquations (* Plot the time evolution of the variables *) plotTable=Table[Plot[variables[[i]]/.parameters/.timeCourse,{t,0,100},PlotLegends->variables[[i]],PlotRange->Full],{i,Length[variables]}]