--- trunk/mattDisertation/Conclusion.tex 2004/02/04 20:22:16 1020 +++ trunk/mattDisertation/Conclusion.tex 2004/03/08 22:15:54 1089 @@ -1,4 +1,50 @@ \chapter{\label{chapt:conclusion}CONCLUSION} -The End. +This dissertation has presented the work and research accomplished +over the course of the past five years. Chapt.~\ref{chapt:RSA} +illustrated the application of statistical mechanical principles to +the solution of an experimental problem. Given a relatively simple +model, could the differences in experimental coverage be accounted +for? By utilizing Monte Carlo modeling methods, I wrote several +simulations that provided a clear explanation for the majority of the +experimental evidence. Namely, that overlapping, or interdigitating +molecules were responsible for the high surface coverage of the +``umbrella'' silicon phthalocyanines, while the ``octopus'' molecules, +which do not overlap, have a much lower coverage. + +Chapt.~\ref{chapt:oopse} presented the work necessary to the solution +of more complex research problems. It became clear, after the work on +the RSA simulations, that even simple simulations can take a great +deal of programming. If I were to simulate the bilayer systems using a +coarse-grained model, a sophisticated molecular modeling program was +required. After examining the options available at the time, writing +an advanced simulation program was the only realistic solution. + +Working with my lab-mates, I have developed our simulation program +({\sc oopse}) to the point where it is capable carrying out many +unique simulations. It properly integrates rigid body dynamics. It has +the capability to model dipoles rather than point charges only; and is +therefore able to integrate larger systems for longer times than any +other current modeling package. It can use the MPI interface to +calculate the long range forces across multiple processors. And +lastly, it is open source, so that other scientists may use the code +and contribute back to the project and enhance the program. + +Lastly Chapt.~\ref{chapt:lipid} presented the research that became the +main design goal of {\sc oopse}. The lipid model was under continual +development while {\sc oopse} was being written. In fact many of the +integration ensembles in {\sc oopse} were specifically written to +continue development of the lipid model. The set of simulations +presented in the chapter have shown that the model is capable of +spontaneously forming bilayers. It also explored the properties of the +bilayers over a range of temperatures. Further extensions to the model +will likely include exploration of how head group dipole strength and +varying chain configurations (one chain versus two chains, etc.) +affect the structure and dynamics of the lipid bilayer. However, at +this point there are many questions that can now be explored with this +model such as how do small molecules include themselves, and diffuse +through the bilayer? Or what are the characteristic events that lead +to the formation of special lipid phases (i.e.~the ripple phase)? It +is my hope that my contributions to this research will make it +possible to answer these important questions and many others.