Modeling The Dynamic Behaviour Of Estrogen Docking Into Its Receptor Using The Multiscale Analysis
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This work models the dynamic behavior of Estrogen docking into its receptor. It lays the foundation for the development of a new theoretical screening technique to identify carcinogens. It is predicted that this year, more than 1 million Americans and more than 10 million people worldwide will be diagnosed with cancer. Only 5 to 10 percent of all cancer cases can be attributed to genetic defects, whereas the remaining 90 to 95 percent have their roots in the environment. It has been suggested that some chemical compounds have a similar structure and properties as natural hormones produced by the human body. Hence they can trigger the release of growth hormones that lead to unnatural tissue growth, and ultimately the tumors, indicative of cancer.This first generation work is aimed at developing a technique to screen the environmental chemicals that cause breast cancer and hence the natural hormone of interest is Estrogen. In this work, the 2 dimensional coarse grained model of estrogen is described, along with its advantages over the current theoretical approaches. Then, the dynamic model of the estrogen is presented explaining the various forces that act on the system. Then, the simulation results of the docking are discussed for various boundary conditions highlighting the importance of the estrogen Receptor in the docking process. Finally, the multi scale analysis is performed on the system accurately predicting the dynamics of the system while achieving drastic reductions in CPU run time. Then, this work is concluded expressing the future scope for this project.