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

Language

en

Date Available

2012-04-28

File Format

application/pdf

File Size

206 pages

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