Location: BG_cAMP @ c414e184e7cb / MATLAB / kinetic_parameters.m

Author:

Shelley Fong <s.fong@auckland.ac.nz>

Date:

2021-09-06 10:33:50+12:00

Desc:

Bug fixes

Permanent Source URI:

https://models.physiomeproject.org/workspace/674/rawfile/c414e184e7cb7491f44d442b49775eb7eefff1f3/MATLAB/kinetic_parameters.m

% cAMP module

% Return kinetic parameters, constraints, and vector of volumes in each
% compartment (pL) (1 if gating variable, or in element corresponding to
% kappa)

function [k_kinetic, N_cT, K_C, W] = kinetic_parameters(M, include_type2_reactions, dims, V)
    % Set the kinetic rate constants
    % knowns:   K_m [=] fmol/L
    %           kcat [=] per_sec
    
    num_cols = dims.num_cols;
    num_rows = dims.num_rows;
    
    K1_m = 1.03e3;        % uM
    k1cat = 0.2;          % 1/s
    K2_m = 3.15e+2;       % uM
    k2cat = 8.5;          % 1/s
    K3_m = 8.60e+2;       % uM
    k3cat = 1e-16;        % 1/s
    K4_m = 1.30;          % uM
    k4cat = 5;            % 1/s
    K5_m = 30;            % uM
    K6_m = 0.4;           % uM
    K7_m = 44;            % uM

    % initialise arrays
    vkap = zeros(4,1);
    vkam = zeros(4,1);
    vkbp = zeros(4,1);
    vkbm = zeros(4,1);
    vkm2 = zeros(3,1);
    vkp2 = zeros(3,1);
    vK_m = [K1_m,K2_m,K3_m,K4_m,K5_m,K6_m,K7_m];
    vkcat = [k1cat,k2cat,k3cat,k4cat];

    kap_mult = [0.93, 0.1, 1, 1]; % finding rates from literature?
    fastKineticConstant = 1e6; % 1/s

    for i=1:4
        vkap(i) = kap_mult(i)*fastKineticConstant;
        vkam(i) = vkap(i)*vK_m(i) - vkcat(i);
        vkbp(i) = vkcat(i);
        vkbm(i) = (vkap(i)*vkbp(i))/vkam(i);
    end
    if include_type2_reactions
        for i= 1:3
            vkm2(i) = fastKineticConstant;
            vkp2(i) = vkm2(i)/vK_m(i+4);
        end
    end

    if include_type2_reactions == false
        k5p = [];
        k6p = [];
        k7p = [];
        k5m = [];
        k6m = [];
        k7m = [];
    end

    % Calculate bond graph constants from kinetic parameters
    % Note: units of kappa are fmol/s, units of K are fmol^-1
    k_kinetic = [vkap(1) vkbp(1) ...
        vkap(2) vkbp(2) ...
        vkap(3) vkbp(3) ...
        vkap(4) vkbp(4) ...
        vkp2(:)' ...
        vkam(1) vkbm(1) ...
        vkam(2) vkbm(2) ...
        vkam(3) vkbm(3) ...
        vkam(4) vkbm(4) ...
        vkm2(:)']';

    % CONSTRAINTS
    N_cT = zeros(2,size(M,2)); 
    if false
        % show substrate ATP is in eqlm with product cAMP
        N_cT(1,num_cols + 1) = 1;
        N_cT(1,num_cols + 2) = -1;
    end
    % constraint for equilibrium between cAMP and five_AMP
    N_cT(1,num_cols + 2) = 1;
    N_cT(1,num_cols + 11) = -1;
    
    % constraint for formation of five_AMP from cAMP and PDE rxn 
    G_0_cAMP = -48.116; % kJ/mol
    R = 8.314;
    T = 310;
    K_cAMP = exp(G_0_cAMP/(R*T))*10^6;
    N_cT(2,num_cols+3) = 1;
    N_cT(2,num_cols+1) = -1;

    K_C = [1 K_cAMP];

    % volume vector
    W = [ones(num_cols,1); V.V_myo*ones(num_rows,1)];

return