Multiscale modeling for complex macromolecular systems: Methodologies and applications

Date
2011-01-01
Authors
Kim, Seung Ha
Major Professor
Advisor
Monica H. Lamm
Committee Member
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Altmetrics
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Chemical and Biological Engineering
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.

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