Simulation Based Analysis of Nanocarrier Internalization: Exciting Challenges with a New Computational Tool - Intracellular Delivery: Fundamentals and Applications - page 133

Table 1 (c ontinued)
Process
number Elementary processes Description of the elementary process

R30 cyt_NV → cyt_Degr Degradation of NV in cytosol

R31 cyt_NV + cyt_Mot → cyt_Mot_NV Binding of free nanovehicle NV to the motor

protein in the cytosol

R32 cyt_Mot_NV → pm_Mot_NV Transport of motor protein guided NV from

the cytosol to the plasma membrane

R33 pm_Mot_NV → pm_NV + pm_Mot Decomposition of motor protein guided NV

in the plasma membrane

R34 pm_NV → ext_NV Exocytosis of nanovehicle NV from the

plasma membrane to the external fluid

R35 ext_NV → cyt_NV Endocytosis of nanovehicle NV from

the external fluid to the cytosol

R36 ext_NV_L → cyt_NV_L Endocytosis of NV_L complex from the

external fluid to the cytosol

R37 ext_NV_D → cyt_NV_D Endocytosis of NV_D complex from

the external fluid to the cytosol

R38 cyt_NV_D → cyt_NV + nuc_D Delivery of NV_D containing drug to the

nucleus

R39 cyt_NV_D → cyt_NV + mit_D Delivery of NV_D containing drug to

the mitochondrion

R40 cyt_NV _D + cyt_Targ → cyt_NV

+ cyt_Targ_D

Delivery of NV_D containing drug to the
cytosol target

3 Implementation of the Computational Model

3.1 Direct Computer Mapping (DCM) of Process Models

The computer modeling of the functional and structural features of various
processes evolved in two, more or less separated ways.
The functional models can usually be described by sets of algebraic, differential
and/or integral equations (IPDAE) (Marquardt 1996 ). The 'a priori' (white box)
models can be derived from simple first principles, and then they are transformed into
various sophisticated mathematical constructs. The 'a posteriori' (black box) models
are based on various flexible mathematical constructs with “artificial” parameters to
be identified from the available data. Accordingly, they differ from the 'a priori'
models only in the origin and content of the equations, but the numerical solution of
the mathematical equations is similar. The general formal model of these process
systems developed before powerful computers appeared (Kalman et al. 1969 ).
Nowadays, the sophisticated mathematical constructs address the unified solu-
tion of the continuous and discrete problems.
The structural features of the process model are usually represented by network
structures. Originally, they were designed for the illustration of the static struc-
ture, as well as for the steady state or dynamically changing fluxes along the