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\chapter{\label{chapt:conclusion}CONCLUSION} |
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This dissertation has presented the work and research I have |
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accomplished in the past five years. Chapt.~\ref{chapt:RSA} |
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illustrates one of the first problems I had applied myself to. Given a |
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relatively simple model, could we account for the differences seen in |
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experiment? By using the methods described in Monte Carlo modeling, I |
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was able to write several simulations that provided a clear |
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explanation for the majority of the experimental evidence. |
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Later in Chapt.~\ref{chapt:oopse} I present the work I had to do in |
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order to solve more complex research problems. It became clear, after |
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the work on the RSA simulations, that even simple simulations can take |
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a great deal of programming. If I were to simulate the bilayer |
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simulations I wanted to investigate, a sophisticated molecular |
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modeling package was needed. After examining the options available at |
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the time, writing an advanced simulation suite was the best method |
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of accomplishing my goals. |
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Working with my colleagues we have developed {\sc oopse} to the point |
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where it is capable of many unique simulation features. It properly |
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integrates rigid body dynamics. It has the capabilities to model |
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dipoles rather than point charges only. It can use the MPI interface |
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to calculate the long range forces across multiple processors. And |
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lastly, it is open source, so that other scientists may use the code, |
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and contribute back to the project to enhance the package. |
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Lastly Chapt.~\ref{chapt:lipid} presents the research for which I |
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originally set about the development of {\sc oopse}. The lipid model |
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was under continual development while {\sc oopse} was being |
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designed. In fact many of the integration ensembles in {\sc oopse} |
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were specifically written to continue development of the lipid |
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model. The set of simulations presented in the chapter proved that the |
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model was capable of spontaneously forming bilayers. It also explored |
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the properties of the bilayers formed over a range of |
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temperatures. Further extensions to the model will likely include |
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exploration of dipole strength on the head as well as varying chain |
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configurations (one chain versus two chains, etc.). However, at this |
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point there are many questions that can now be explored with this model |
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such as the inclusion molecules to diffuse through the bilayer, or |
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perhaps exploration of special phases such as the ripple phase. |
