Research On Chemical Reaction Quantitative Calculation Method And Algorithm In Virtual Cell

Virtual cell is used to simulate the real cell's structure,substance composition,activities on computers. The history of the virtual cell is not more than twenty years, but its influence on disease prevention and cure,science and research,social life and so on has revealed. Chemical reaction quantitive calculation as the core of the virtual cell, its speed and precision are attached importance on the simulation effect.In the front part of this paper we discussed the chemical reaction quantitive calculation's determinate algorithm and stochastic algorithm. The conventional determinate algorithm only uses the law of the mass to calculate chemical channel's speed. After our approvement the determinate algorithm enhances the calcualtive precision by selecting Michale's equation, salt effect equation and so on formulas to calculate the reaction speed, which have the more rigorous applicable condition. When the reactants are not enough, we perform the policy, which allot the reactant according to the reaction speed. Because the stochastic algorithm depends much on the random number generator, we also introduce how to implement all kinds of generator in detail. The non-ESSA has their application range. The traditional non-ESSA only gives a max value ofτ. But when theτis very small, the non-ESSA's speed will become slower and result will bring error. In this paper we give the floor limit ofτand dispose it whenτgets below the floor limit.Because determinate algorithm has high speed low precision and stochastic algorithm has high precision low speed, we should intergrate them in a complicated system. Static grouping mixed algorithm is brought forward with this kind of idea. But with the chemical reactions go along, the system's state is changed, the original grouping is not suit for the new condition. So we put forward the Dynamic-fit and Dynamic-knn algorithm to group the chemical channels dynamicly.In the end, this paper discusses how to allocate these different algorithms in a software platform. Then the users can use them dynamicly. We alse describe two chemical reaction models. One of them is simple model including four...