Understanding antibiotic resistance in bacteria through molecular dynamics simulations
Abstract/Contents
- Abstract
- An atomic level understanding of how biological molecules and proteins function is an ongoing challenge in chemical biology. Spectroscopic methods are useful for providing information about stable states and overall transition processes but it is impossible to directly observe these processes at an atomistic level of detail. Here, computational techniques are used to supplement experimental measurements in order to provide a more complete picture of a bacterial resistance to antibiotics at the atomic scale. Markov Models are used to analyze Molecular Dynamics simulations in order to propose an activation pathway for the conformational change in a key bacterial signaling protein NtrC. Similar techniques are applied again, in combination with a novel clustering algorithm, to compute the binding affinity of vancomycin to its targets. In sum, the present work demonstrates how simulations can contribute to a better understanding of important biological systems.
Description
| Type of resource | text |
|---|---|
| Form | electronic; electronic resource; remote |
| Extent | 1 online resource. |
| Publication date | 2015 |
| Issuance | monographic |
| Language | English |
Creators/Contributors
| Associated with | Vanatta, Dana K |
|---|---|
| Associated with | Stanford University, Department of Chemistry. |
| Primary advisor | Pande, Vijay |
| Thesis advisor | Pande, Vijay |
| Thesis advisor | Cegelski, Lynette |
| Thesis advisor | Martinez, Todd J. (Todd Joseph), 1968- |
| Advisor | Cegelski, Lynette |
| Advisor | Martinez, Todd J. (Todd Joseph), 1968- |
Subjects
| Genre | Theses |
|---|
Bibliographic information
| Statement of responsibility | Dana K. Vanatta. |
|---|---|
| Note | Submitted to the Department of Chemistry. |
| Thesis | Thesis (Ph.D.)--Stanford University, 2015. |
| Location | electronic resource |
Access conditions
- Copyright
- © 2015 by Dana Kelly Vanatta
- License
- This work is licensed under a Creative Commons Attribution Non Commercial 3.0 Unported license (CC BY-NC).
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