Finite representation of an infinite molecular system : algorithms and applications
Abstract/Contents
- Abstract
- The utility of molecular simulation techniques relies on the ability to accurately and efficiently explore the appropriate distribution of configurations. For this reason, many simulation techniques use approximations that reduce the dimensionality of a system. The result is a molecular representation with fewer degrees of freedom than would otherwise be included. This dissertation explores a number of methods aimed at reducing the dimensionality for various molecular systems. The main focus of this work is the development of a new hybrid explicit/implicit solvent model capable of accurately reproducing solvation effects with significantly fewer explicitly represented molecules.
Description
| Type of resource | text |
|---|---|
| Form | electronic; electronic resource; remote |
| Extent | 1 online resource. |
| Publication date | 2012 |
| Issuance | monographic |
| Language | English |
Creators/Contributors
| Associated with | Wagoner, Jason Alan |
|---|---|
| Associated with | Stanford University, Department of Chemistry |
| Primary advisor | Pande, Vijay |
| Thesis advisor | Pande, Vijay |
| Thesis advisor | Andersen, Hans, 1941- |
| Thesis advisor | Boxer, Steven G. (Steven George), 1947- |
| Advisor | Andersen, Hans, 1941- |
| Advisor | Boxer, Steven G. (Steven George), 1947- |
Subjects
| Genre | Theses |
|---|
Bibliographic information
| Statement of responsibility | Jason A. Wagoner. |
|---|---|
| Note | Submitted to the Department of Chemistry. |
| Thesis | Thesis (Ph.D.)--Stanford University, 2012. |
| Location | electronic resource |
Access conditions
- Copyright
- © 2012 by Jason Alan Wagoner
- License
- This work is licensed under a Creative Commons Attribution Non Commercial 3.0 Unported license (CC BY-NC).
Also listed in
Loading usage metrics...