--- trunk/chrisDissertation/dissertation.tex 2006/09/21 23:21:37 3016 +++ trunk/chrisDissertation/dissertation.tex 2006/09/22 13:45:24 3019 @@ -17,7 +17,7 @@ \frontmatter \title{APPLICATION AND DEVELOPMENT OF MOLECULAR DYNAMICS TECHNIQUES FOR THE -STUDY OF WATER} +STUDY OF WATER AND OTHER BIOCHEMICAL SYSTEMS} \author{Christopher Joseph Fennell} \work{Dissertation} \degprior{B.Sc.} @@ -28,6 +28,35 @@ STUDY OF WATER} \maketitle \begin{abstract} + +The following dissertation lays out research that I have performed +over the last several years. All of the work relies on the technique of +molecular dynamics, and in this dissertation I start by outlining many +of the considerations that go into molecular dynamics +simulations. This is followed by an introduction to {\sc oopse}, the +object oriented parallel simulation engine, which is a program for +performing molecular simulations developed and maintained in our +lab. Most of the research was performed either using {\sc oopse} or +earlier code that predated {\sc oopse}. + +This introduction is followed by three chapters that discuss in detail +the primary research projects for which I am responsible. The first +project discusses my work on electrostatic interaction correction +techniques, with applications to water and biologically relevant +molecular systems. This leads into work on improving the depiction of +water in molecular simulations by refining simple and highly +computationally efficient single point water models. The final project +discussed in this body of research involves free energy calculations +of ice polymorphs, and includes investigations of a new ice polymorph +that we discovered while performing simulations involving the single +point water models. + +I end this dissertation with some concluding remarks and +appendices. The conclusion simply sums up the previous sections and +comments on the research findings. The appendices include supporting +information and a more detailed look at systems that were treated in a +more general form in the earlier sections. + \end{abstract} \begin{dedication}