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Computer Simulation of Biological Molecule ATP

Author: MengZhiGang
Tutor: LiuXinAn
School: Chongqing University
Course: Physical and chemical
Keywords: ATP Solvent effect Simplify Quantum chemical calculations
CLC: O641.1
Type: Master's thesis
Year: 2008
Downloads: 64
Quote: 0
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Abstract

The Three Gorges Dam is the world's largest and most watched water conservancy project. Reservoir in June 2003 water storage dam water level is maintained at 135m. Into a library, the water from the river to river reservoir. Cross section increases, the upstream constant flow case, the flow rate from Tail to the front of the dam has been slowing, eutrophication of water bodies become the main problems endangering the aquatic environment of the reservoir. 175m water, the average velocity of 2m / s down to 0.25 m / s or even lower, water transport and diffusion of pollutants reduced ability is bound to add, in the same way sewage pollution mixing zone, the same sewage load large. Into a library, slowing water flow rate, a large number of sedimentation, the water clean, increased transparency, water temperature in winter, reduced foggy days, the surface of the water increase in the duration of sunshine, is conducive to photosynthesis of aquatic plants, especially algae, leading to the growth of algae breeding, increasing the possibility of the Three Gorges Reservoir water eutrophication. Due to changes in the hydrological conditions, the aquatic ecosystem structure, function will be subject to a certain extent. The library district water pollution is mainly caused due to industrial wastewater and domestic sewage discharge of the Yangtze River and its tributaries around. These sewage contains a lot of that is conducive to the growth of algae nutrients, nitrogen and phosphorus are essential elements for the growth of algae, they constitute the algae cell structure of molecules involved in the metabolism of plant growth, is the limiting factor of the productivity of the waters. Cause abnormal proliferation of algae in the water body due to the presence of a nutrient in a suitable temperature, light conditions, and severe cases will lead to the occurrence of algal blooms. Phosphorus are essential nutrients for freshwater lake algae, the various algae body nutrients, is often the limiting factor of the lake eutrophication. When the water bodies of the presence of other growth-promoting factors, the phosphorus concentration increase will accelerate the eutrophication of water bodies. Of phosphorus participation of adenosine triphosphate (ATP), creatine phosphate energy supply (energy storage) substances, plays a very important role in the generation of energy transfer process. In this paper, from the point of view of quantum mechanics to study the physical and chemical properties of the ATP molecule in the solvent. And usually in the gaseous state under the conditions even on molecules were compared. In fact, the transformation process of the cells in vivo ATP molecules occurs in a solvent medium. Reference in the microscopic properties of the gaseous environment, but there is a big gap, difficult to be objective characterization of ATP molecules in biological cells in vivo biochemical properties of the environment with real biological systems ATP. The calculation and analysis of the results show that, considering the solvent effect calculation results in order to meet the physical and chemical properties of the real biological environment ATP molecules. In addition, with the idea of ??virtual cells, appropriate simplification of the calculation is difficult to converge macromolecular conjugate ring part of the ATP, the original more complex heterocyclic ring instead of a simpler conjugate. An attempt to reduce the machine and be able to achieve some of the original is difficult to complete the theoretical calculation.

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