Date of Award
Doctor of Philosophy
Chemical and Biological Engineering
Monica H. Lamm
The objective of this dissertation is to understand the binding mechanism between flexible macromolecules and guest species in solution using multiscale molecular modeling strategies, including: ab initio electronic structure theory, all-atom classical molecular dynamics simulations, coarse-grained molecular dynamics simulations, and statistical eld theory. A brief summary of the subsequent chapters in this thesis is provided. Chapters 2 - 7 and Appendix A are self-contained units complete with literature review and bibliography.
Seung Ha Kim
Kim, Seung Ha, "Multiscale modeling for complex macromolecular systems: Methodologies and applications" (2011). Graduate Theses and Dissertations. 10413.