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begin parameters | ||
k_RT_transition 1e-1 | ||
k_TR_transition 1e-1 | ||
k_f_R 1 | ||
k_r_R 100000 | ||
k_f_T 10 | ||
k_r_T 100000 | ||
R0 1000 | ||
L0 10000 | ||
end parameters | ||
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begin molecule types | ||
1 Protein(b,b,Conf~R~T) | ||
2 Ligand(c) | ||
end molecule types | ||
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begin seed species | ||
R_0: Protein(b,b,Conf~R) R0 | ||
Free_Ligand: Ligand(c) L0 | ||
end seed species | ||
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begin reaction rules | ||
Rule_Transition: Protein(b,b,Conf~R)<->Protein(b,b,Conf~T) k_RT_transition,k_TR_transition | ||
Rule_Ligand_Binding_for_R: Protein(b,Conf~R)+Ligand(c)<->Protein(b!0,Conf~R).Ligand(c!0) k_f_R,k_r_R | ||
Rule_Ligand_Binding_for_T: Protein(b,Conf~T)+Ligand(c)<->Protein(b!0,Conf~T).Ligand(c!0) k_f_T,k_r_T | ||
end reaction rules | ||
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begin observables | ||
Molecules BoundLigand Ligand(c!+) | ||
Species FreeProtein Protein(b,b) | ||
Species SingleBound Protein(b!0,b).Ligand(c!0) | ||
Species DoubleBound Protein(b!0,b!1).Ligand(c!0).Ligand(c!1) | ||
end observables | ||
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generate_network({overwrite=>1,check_iso=>1,max_iter=>25,max_stoich=>{Protein=>unlimited,Ligand=>unlimited}}); | ||
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setConcentration("Ligand(c)",0); | ||
simulate_ode({suffix=>"equil",t_end=>10000,n_steps=>100,atol=>1e-12,rtol=>1e-12,sparse=>1,steady_state=>1}); | ||
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setConcentration("Ligand(c)","L0"); | ||
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simulate_ode({t_end=>100,n_steps=>10000,atol=>1e-12,rtol=>1e-12,sparse=>0}); | ||
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