Elucidation of molecular kinetic schemes from macroscopic traces using system identification
Fig 5
Similar traces from different molecular kinetic schemes.
Application of SYSMOLE to two similar synthetic traces in response to an ideal step at t = 30 ms. The top trace (A) was generated with the Synthetic Trace Simulator (see Results section) by combining in parallel two processes with parameters ka = - 5, kb = 3, τa = 5, ms and τb = 100 ms. The correct molecular kinetic scheme was derived by SYSMOLE and the kinetic parameters obtained. The bottom trace (B) was also generated with the Synthetic Trace Simulator by combining in feedback two processes with parameters ka = - 5, kb = 2, τa = 5 ms and τb = 200 ms. The correct molecular kinetic scheme was derived by SYSMOLE and the kinetic parameters obtained. Boundary conditions used in the Classifier Module are τa ∈ [1, 9] ms, τb ∈ [50, 250] ms ka ∈ [−20, 20], and kb ∈ [−20, 20] for the parallel problem, and kb ∈ [0, 20] for the feedback problem since combinations in feedback with kb < 0 are unstable.