hivfit.txt

最优化理论算法在对hiv蛋白酶抑制反应过程的参数控制软件仿真/

**********************************
*      Gepasi version 3.30       *
*    Intel Pentium executable    *
* Wednesday, 16 July 2008, 22:52 *
**********************************

Irreversible inhibition of HIV proteinase

Example 1 of Kuzmic (1996) Anal. Biochem. 237, 260-273

Fitting 5 kinetic constants considering that the initial concentrations 
of enzyme and substrate and the offset of the fluorimeter have some 
uncertainty.

PARAMETER FITTING
method: Levenberg-Marquardt
        Max. Iter. = 500
        Tolerance = 10

        iterations  = 5
        simulations = 1450
        time        = 25.312 s
        speed       = 57.2851 simulation/s

 BEST SOLUTION:

 Sum of squares = 0.114822
 Std. deviation = 0.00880807
 RMS error      = 0.00874916

 Parameter    Value       Gradient
 ------------------------------------
 R2(k2)        248.3       0.002068   
 R3(k)         10.25      -0.132      
 R4(k2)        1509       -0.000167   
 R5(k2)        2.22e-016   0          
 R6(k)         7.276      -1.68e-005  
 [S]i
  Exper. 1     23.89      -0.03102    
  Exper. 2     22.8       -0.04195    
  Exper. 3     25.25      -0.07208    
  Exper. 4     21.35      -0.0004774  
  Exper. 5     17.32       0.0001337  
 [E]i
  Exper. 1     0.00298    -103.6      
  Exper. 2     0.003599   -192.8      
  Exper. 3     0.004648   -384.6      
  Exper. 4     0.00418     46.9       
  Exper. 5     0.004058    92.35      
 [offset]i
  Exper. 1     0.01209    -1.568      
  Exper. 2     0.008722   -2.401      
  Exper. 3     0.02112    -2.793      
  Exper. 4     0.009663    0.4619     
  Exper. 5     0.0185      0.535      


KINETIC PARAMETERS
R1 (Mass action (reversible))
 k1 =  1.0000e-001
 k2 =  1.0000e-004
R2 (Mass action (reversible))
 k1 =  1.0000e+002
 k2 =  2.4834e+002
R3 (Mass action (irreversible))
 k =  1.0247e+001
R4 (Mass action (reversible))
 k1 =  1.0000e+002
 k2 =  1.5094e+003
R5 (Mass action (reversible))
 k1 =  1.0000e+002
 k2 =  2.2204e-016
R6 (Mass action (irreversible))
 k =  7.2765e+000

COMPARTMENTS
V(compartment) =  1.0000e+000

RESULTS OF INTEGRATION (after 3.75e+003 s)
[         M] initial =  0.000000e+000 uM, final =  1.440944e-005 uM
[         E] initial =  4.058177e-003 uM, final =  8.526714e-006 uM
[         S] initial =  1.731752e+001 uM, final =  1.299367e+001 uM
[        ES] initial =  0.000000e+000 uM, final =  4.284623e-005 uM
[         P] initial =  0.000000e+000 uM, final =  4.323800e+000 uM
[        EP] initial =  0.000000e+000 uM, final =  2.442593e-006 uM
[         I] initial =  4.000000e-003 uM, final =  2.843067e-006 uM
[        EI] initial =  0.000000e+000 uM, final =  3.331980e-010 uM
[        EJ] initial =  0.000000e+000 uM, final =  3.997157e-003 uM
[    offset] initial =  1.851597e-002 uM, final =  1.851597e-002 uM
J(        R1) = -8.319082e-010 uM*ml/s
J(        R2) =  4.390363e-004 uM*ml/s
J(        R3) =  4.390394e-004 uM*ml/s
J(        R4) =  1.577440e-010 uM*ml/s
J(        R5) =  2.424202e-009 uM*ml/s
J(        R6) =  2.424499e-009 uM*ml/s

dP/dt =  4.390392e-004 
signal =  1.222872e-001