#vanHeerden1

FIX: CO2 ETOH GLCo GLY Glyc NAD SUCC Trh X

#reactions
v1:
 {1.0}GLCi + {1.0}Prb = {1.0}G6P
  VMAXHK * (GLCi * (-SUMAXP + (1 - 4 * KEQAK) * Prb + pow(4 * (1 - 4 * KEQAK) * KEQAK * pow(Prb, 2) + pow(SUMAXP - (1 - 4 * KEQAK) * Prb, 2), 0.5)) / (2 * (1 - 4 * KEQAK) * KMHKATP * KMHKGLCi) - G6P * (Prb - (-SUMAXP + (1 - 4 * KEQAK) * Prb + pow(4 * (1 - 4 * KEQAK) * KEQAK * pow(Prb, 2) + pow(SUMAXP - (1 - 4 * KEQAK) * Prb, 2), 0.5)) / (1 - 4 * KEQAK)) / (KEQHK * KMHKATP * KMHKGLCi)) / (compartment * (1 + G6P / KMHKG6P + wt * G6P / KiHKG6P + GLCi / KMHKGLCi) * (1 + (-SUMAXP + (1 - 4 * KEQAK) * Prb + pow(4 * (1 - 4 * KEQAK) * KEQAK * pow(Prb, 2) + pow(SUMAXP - (1 - 4 * KEQAK) * Prb, 2), 0.5)) / (2 * (1 - 4 * KEQAK) * KMHKATP) + (Prb - (-SUMAXP + (1 - 4 * KEQAK) * Prb + pow(4 * (1 - 4 * KEQAK) * KEQAK * pow(Prb, 2) + pow(SUMAXP - (1 - 4 * KEQAK) * Prb, 2), 0.5)) / (1 - 4 * KEQAK)) / KMHKADP))
v10:
 {1.0}P2G = {1.0}PEP
  VmENO * (P2G - PEP / KeqENO) / (compartment * KmENOP2G * (1 + P2G / KmENOP2G + PEP / KmENOPEP))
v11:
 {1.0}PEP = {1.0}Prb + {1.0}PYR
  VmPYK * PEP * pow(1 + PEP / KmPYKPEP, -1 + npyk) * (Prb - (-SUMAXP + (1 - 4 * KeqAK) * Prb + pow(4 * (1 - 4 * KeqAK) * KeqAK * pow(Prb, 2) + pow(SUMAXP - (1 - 4 * KeqAK) * Prb, 2), 0.5)) / (1 - 4 * KeqAK)) / (compartment * KmPYKPEP * (KmPYKADP + Prb - (-SUMAXP + (1 - 4 * KeqAK) * Prb + pow(4 * (1 - 4 * KeqAK) * KeqAK * pow(Prb, 2) + pow(SUMAXP - (1 - 4 * KeqAK) * Prb, 2), 0.5)) / (1 - 4 * KeqAK)) * (pow(1 + PEP / KmPYKPEP, npyk) + L0PYK * pow((1 + (-SUMAXP + (1 - 4 * KeqAK) * Prb + pow(4 * (1 - 4 * KeqAK) * KeqAK * pow(Prb, 2) + pow(SUMAXP - (1 - 4 * KeqAK) * Prb, 2), 0.5)) / (2 * (1 - 4 * KeqAK) * KmPYKATP)) / (1 + F16P / KmPYKF16P), npyk)))
v12:
 {1.0}PYR = {1.0}ACE + {1.0}CO2
  VmPDC * pow(PYR, nPDC) / (compartment * pow(KmPDCPYR, nPDC) * (1 + pow(PYR, nPDC) / pow(KmPDCPYR, nPDC)))
v13:
 {2.0}ACE + {3.0}NAD = {1.0}SUCC + {3.0}NADH
  KSUCC * ACE / compartment
v14:
 {1.0}GLCo = {1.0}GLCi
  VmGLT * (GLCo - GLCi / KeqGLT) / (compartment * KmGLTGLCo * (1 + GLCo / KmGLTGLCo + GLCi / KmGLTGLCi + 0.91 * GLCo * GLCi / (KmGLTGLCi * KmGLTGLCo)))
v15:
 {1.0}ACE + {1.0}NADH = {1.0}ETOH + {1.0}NAD
  -(VmADH * (ETOH * (NADt - NADH) - ACE * NADH / KeqADH) / (compartment * KiADHNAD * KmADHETOH * (1 + ETOH * KmADHNAD / (KiADHNAD * KmADHETOH) + KmADHNADH * ACE / (KiADHNADH * KmADHACE) + (NADt - NADH) / KiADHNAD + ETOH * (NADt - NADH) / (KiADHNAD * KmADHETOH) + ETOH * ACE * (NADt - NADH) / (KiADHACE * KiADHNAD * KmADHETOH) + KmADHNADH * ACE * (NADt - NADH) / (KiADHNAD * KiADHNADH * KmADHACE) + NADH / KiADHNADH + ETOH * KmADHNAD * NADH / (KiADHNAD * KiADHNADH * KmADHETOH) + ACE * NADH / (KiADHNADH * KmADHACE) + ETOH * ACE * NADH / (KiADHETOH * KiADHNADH * KmADHACE))))
v16:
 {1.0}NADH + {1.0}TRIO = {1.0}PHOS + {1.0}GLY + {1.0}NAD
  VmG3PDH * (-(GLY * (NADt - NADH) / KeqG3PDH) + NADH * TRIO / (1 + KeqTPI)) / (compartment * KmG3PDHDHAP * KmG3PDHNADH * (1 + (NADt - NADH) / KmG3PDHNAD + NADH / KmG3PDHNADH) * (1 + GLY / KmG3PDHGLY + TRIO / ((1 + KeqTPI) * KmG3PDHDHAP)))
v17:
 {1.0}Prb = {1.0}PHOS
  KATPASE * (-SUMAXP + Prb - 4 * KeqAK * Prb + pow(pow(SUMAXP, 2) - 2 * SUMAXP * Prb + 8 * KeqAK * SUMAXP * Prb + pow(Prb, 2) - 4 * KeqAK * pow(Prb, 2), 0.5)) / (compartment * (2 - 8 * KeqAK))
v18:
 {1.0}X = {1.0}PHOS
  KPHOS * (pT - PHOS) / compartment
v2:
 {1.0}G6P = {1.0}F6P
  VmPGI * (-(F6P / KeqPGI) + G6P) / (compartment * KmPGIG6P * (1 + F6P / KmPGIF6P + G6P / KmPGIG6P))
v3:
 {1.0}G6P + {1.0}Prb = {1.0}Glyc + {2.0}PHOS
  KmGLYCOGEN * G6P / compartment
v4:
 {1.0}Prb + {2.0}G6P = {1.0}Trh + {3.0}PHOS
  wt * KTREHALOSE * G6P / compartment
v5:
 {1.0}F6P + {1.0}Prb = {1.0}F16P
  gR * VmPFK * F6P * (-SUMAXP + Prb - 4 * KeqAK * Prb + pow(pow(SUMAXP, 2) - 2 * SUMAXP * Prb + 8 * KeqAK * SUMAXP * Prb + pow(Prb, 2) - 4 * KeqAK * pow(Prb, 2), 0.5)) * (1 + F6P / KmPFKF6P + (-SUMAXP + Prb - 4 * KeqAK * Prb + pow(pow(SUMAXP, 2) - 2 * SUMAXP * Prb + 8 * KeqAK * SUMAXP * Prb + pow(Prb, 2) - 4 * KeqAK * pow(Prb, 2), 0.5)) / ((2 - 8 * KeqAK) * KmPFKATP) + gR * F6P * (-SUMAXP + Prb - 4 * KeqAK * Prb + pow(pow(SUMAXP, 2) - 2 * SUMAXP * Prb + 8 * KeqAK * SUMAXP * Prb + pow(Prb, 2) - 4 * KeqAK * pow(Prb, 2), 0.5)) / ((2 - 8 * KeqAK) * KmPFKATP * KmPFKF6P)) / (compartment * (2 - 8 * KeqAK) * KmPFKATP * KmPFKF6P * (L0 * pow(1 + CPFKF26BP * F26BP / KPFKF26BP + CPFKF16BP * F16P / KPFKF16BP, 2) * pow(1 + 2 * CPFKAMP * KeqAK * pow(SUMAXP - pow(pow(SUMAXP, 2) - 2 * SUMAXP * Prb + 8 * KeqAK * SUMAXP * Prb + pow(Prb, 2) - 4 * KeqAK * pow(Prb, 2), 0.5), 2) / ((-1 + 4 * KeqAK) * KPFKAMP * (SUMAXP - Prb + 4 * KeqAK * Prb - pow(pow(SUMAXP, 2) - 2 * SUMAXP * Prb + 8 * KeqAK * SUMAXP * Prb + pow(Prb, 2) - 4 * KeqAK * pow(Prb, 2), 0.5))), 2) * pow(1 + CiPFKATP * (-SUMAXP + Prb - 4 * KeqAK * Prb + pow(pow(SUMAXP, 2) - 2 * SUMAXP * Prb + 8 * KeqAK * SUMAXP * Prb + pow(Prb, 2) - 4 * KeqAK * pow(Prb, 2), 0.5)) / ((2 - 8 * KeqAK) * KiPFKATP), 2) * pow(1 + CPFKATP * (-SUMAXP + Prb - 4 * KeqAK * Prb + pow(pow(SUMAXP, 2) - 2 * SUMAXP * Prb + 8 * KeqAK * SUMAXP * Prb + pow(Prb, 2) - 4 * KeqAK * pow(Prb, 2), 0.5)) / ((2 - 8 * KeqAK) * KmPFKATP), 2) / (pow(1 + F26BP / KPFKF26BP + F16P / KPFKF16BP, 2) * pow(1 + 2 * KeqAK * pow(SUMAXP - pow(pow(SUMAXP, 2) - 2 * SUMAXP * Prb + 8 * KeqAK * SUMAXP * Prb + pow(Prb, 2) - 4 * KeqAK * pow(Prb, 2), 0.5), 2) / ((-1 + 4 * KeqAK) * KPFKAMP * (SUMAXP - Prb + 4 * KeqAK * Prb - pow(pow(SUMAXP, 2) - 2 * SUMAXP * Prb + 8 * KeqAK * SUMAXP * Prb + pow(Prb, 2) - 4 * KeqAK * pow(Prb, 2), 0.5))), 2) * pow(1 + (-SUMAXP + Prb - 4 * KeqAK * Prb + pow(pow(SUMAXP, 2) - 2 * SUMAXP * Prb + 8 * KeqAK * SUMAXP * Prb + pow(Prb, 2) - 4 * KeqAK * pow(Prb, 2), 0.5)) / ((2 - 8 * KeqAK) * KiPFKATP), 2)) + pow(1 + F6P / KmPFKF6P + (-SUMAXP + Prb - 4 * KeqAK * Prb + pow(pow(SUMAXP, 2) - 2 * SUMAXP * Prb + 8 * KeqAK * SUMAXP * Prb + pow(Prb, 2) - 4 * KeqAK * pow(Prb, 2), 0.5)) / ((2 - 8 * KeqAK) * KmPFKATP) + gR * F6P * (-SUMAXP + Prb - 4 * KeqAK * Prb + pow(pow(SUMAXP, 2) - 2 * SUMAXP * Prb + 8 * KeqAK * SUMAXP * Prb + pow(Prb, 2) - 4 * KeqAK * pow(Prb, 2), 0.5)) / ((2 - 8 * KeqAK) * KmPFKATP * KmPFKF6P), 2)))
v6:
 {1.0}F16P = {2.0}TRIO
  VmALD * (F16P - KeqTPI * pow(TRIO, 2) / (KeqALD * pow(1 + KeqTPI, 2))) / (compartment * KmALDF16P * (1 + F16P / KmALDF16P + TRIO / ((1 + KeqTPI) * KmALDDHAP) + KeqTPI * TRIO / ((1 + KeqTPI) * KmALDGAP) + KeqTPI * F16P * TRIO / ((1 + KeqTPI) * KmALDF16P * KmALDGAPi) + KeqTPI * pow(TRIO, 2) / (pow(1 + KeqTPI, 2) * KmALDDHAP * KmALDGAP)))
v7:
 {1.0}PHOS + {1.0}TRIO + {1.0}NAD = {1.0}BPG + {1.0}NADH
  (-(VmGAPDHr * BPG * NADH / (KmGAPDHBPG * KmGAPDHNADH)) + KeqTPI * VmGAPDHf * (NADt - NADH) * PHOS * TRIO / ((1 + KeqTPI) * KmGAPDHGAP * KmGAPDHNAD)) / (compartment * (1 + (NADt - NADH) / KmGAPDHNAD + NADH / KmGAPDHNADH) * (1 + PHOS) * (1 + BPG / KmGAPDHBPG + KeqTPI * TRIO / ((1 + KeqTPI) * KmGAPDHGAP)))
v8:
 {1.0}BPG = {1.0}P3G + {1.0}Prb
  VmPGK * (KeqPGK * BPG * (SUMAXP - pow(pow(SUMAXP, 2) - 2 * SUMAXP * Prb + 8 * KeqAK * SUMAXP * Prb + pow(Prb, 2) - 4 * KeqAK * pow(Prb, 2), 0.5)) / (1 - 4 * KeqAK) - P3G * (-SUMAXP + Prb - 4 * KeqAK * Prb + pow(pow(SUMAXP, 2) - 2 * SUMAXP * Prb + 8 * KeqAK * SUMAXP * Prb + pow(Prb, 2) - 4 * KeqAK * pow(Prb, 2), 0.5)) / (2 - 8 * KeqAK)) / (compartment * KmPGKATP * KmPGKP3G * (1 + BPG / KmPGKBPG + P3G / KmPGKP3G) * (1 + (SUMAXP - pow(pow(SUMAXP, 2) - 2 * SUMAXP * Prb + 8 * KeqAK * SUMAXP * Prb + pow(Prb, 2) - 4 * KeqAK * pow(Prb, 2), 0.5)) / ((1 - 4 * KeqAK) * KmPGKADP) + (-SUMAXP + Prb - 4 * KeqAK * Prb + pow(pow(SUMAXP, 2) - 2 * SUMAXP * Prb + 8 * KeqAK * SUMAXP * Prb + pow(Prb, 2) - 4 * KeqAK * pow(Prb, 2), 0.5)) / ((2 - 8 * KeqAK) * KmPGKATP)))
v9:
 {1.0}P3G = {1.0}P2G
  VmPGM * (-(P2G / KeqPGM) + P3G) / (compartment * KmPGMP3G * (1 + P2G / KmPGMP2G + P3G / 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
KEQAK = 0.45
KEQHK = 3800.0
KMHKADP = 0.23
KMHKATP = 0.15
KMHKG6P = 30.0
KMHKGLCi = 0.08
KPFKAMP = 0.0995
KPFKF16BP = 0.111
KPFKF26BP = 0.000682
KPHOS = 0.1
KSUCC = 21.4
KTREHALOSE = 2.32
KeqADH = 6.9e-05
KeqAK = 0.45
KeqALD = 0.069
KeqENO = 6.7
KeqG3PDH = 4300.0
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
KiHKG6P = 0.07
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
KmGLTGLCi = 1.1918
KmGLTGLCo = 1.1918
KmGLYCOGEN = 5.8
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 = 0.3
KmPYKATP = 9.3
KmPYKF16P = 0.2
KmPYKPEP = 0.19
L0 = 0.66
L0PYK = 60000.0
NADt = 1.59
SUMAXP = 3.1
VMAXHK = 226.452
VmADH = 810.0
VmALD = 322.258
VmENO = 365.806
VmG3PDH = 70.15
VmGAPDHf = 1184.52
VmGAPDHr = 6549.68
VmGLT = 198.0
VmPDC = 1062.58
VmPFK = 182.903
VmPGI = 339.677
VmPGK = 1306.45
VmPGM = 2525.81
VmPYK = 1088.71
gR = 5.12
nPDC = 1.9
npyk = 4.0
pT = 10.0
wt = 1.0
CO2 = 1.0
ETOH = 0.0
GLCo = 110.0
GLY = 0.15
Glyc = 0.0
NAD = 0.0
SUCC = 0.0
Trh = 0.0
X = 0.0
compartment = 1.0


#initial values
ACE = 0.0474837
BPG = 0.111
F16P = 0.836
F6P = 0.75247
G6P = 3.085
GLCi = 0.087
NADH = 0.044
P2G = 0.13771
P3G = 0.825
PEP = 0.1404
PHOS = 10.0
PYR = 0.884031
Prb = 5.0
TRIO = 0.5177


#assignment rules
!F ATP = (-SUMAXP + (1.0 - 4.0 * KEQAK) * Prb + pow(4.0 * (1.0 - 4.0 * KEQAK) * KEQAK * pow(Prb, 2.0) + pow(SUMAXP - (1.0 - 4.0 * KEQAK) * Prb, 2.0), 0.5)) / (2.0 * (1.0 - 4.0 * KEQAK))