Degree Type
Dissertation
Date of Award
2011
Degree Name
Doctor of Philosophy
Department
Chemical and Biological Engineering
First Advisor
Monica H. Lamm
Abstract
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.
DOI
https://doi.org/10.31274/etd-180810-2063
Copyright Owner
Seung Ha Kim
Copyright Date
2011
Language
en
Date Available
2012-04-28
File Format
application/pdf
File Size
206 pages
Recommended Citation
Kim, Seung Ha, "Multiscale modeling for complex macromolecular systems: Methodologies and applications" (2011). Graduate Theses and Dissertations. 10413.
https://lib.dr.iastate.edu/etd/10413
