Full Text Available
Note: Clicking the button above will open the full text document at the original institutional repository in a new window.
Computing free energy hypersurfaces for anisotropic intermolecular associations
Includes abstract.
Saved in:
| Main Author: | |
|---|---|
| Other Authors: | |
| Format: | Thesis |
| Language: | English |
| Published: |
Department of Chemistry
2014
|
| Subjects: | |
| Tags: |
No Tags, Be the first to tag this record!
|
| _version_ | 1867613141135785984 |
|---|---|
| access_status_str | Open Access |
| author | Strümpfer, Johan |
| author2 | Naidoo, Kevin J |
| author_browse | Naidoo, Kevin J Strümpfer, Johan |
| author_facet | Naidoo, Kevin J Strümpfer, Johan |
| author_sort | Strümpfer, Johan |
| collection | Thesis |
| description | Includes abstract. |
| format | Thesis |
| id | oai:open.uct.ac.za:11427/6290 |
| institution | University of Cape Town (South Africa) |
| language | eng |
| last_indexed | 2026-06-10T12:31:24.573Z |
| license_str | Not specified — see source repository |
| provenance_str_mv | Harvested via OAI-PMH from UCTD — University of Cape Town Open Access Repository |
| publishDate | 2014 |
| publishDateRange | 2014 |
| publishDateSort | 2014 |
| publisher | Department of Chemistry |
| publisherStr | Department of Chemistry |
| record_format | dspace |
| source_str | UCTD — University of Cape Town Open Access Repository |
| spelling | oai:open.uct.ac.za:11427/6290 Computing free energy hypersurfaces for anisotropic intermolecular associations Strümpfer, Johan Naidoo, Kevin J Chemistry Includes abstract. Includes bibliographical references. Adaptive reaction coordinate force biaisng methods have been previously used for calculating the free energy of conformation and chemical reactions amongst others. Here a generalized method is described that is able to produce free energies in multiple dimension, descriptively named the free energies from adaptive reaction coordinate forces (FEARCF) method. To illustrate it a multidemensional intermolecular orientational free energy surface is calculated, and it is demonstrated how to invesrigate complex systems such as protein conformation and liquids. 2014-08-13T14:25:50Z 2014-08-13T14:25:50Z 2009 Master Thesis Masters MSc http://hdl.handle.net/11427/6290 eng application/pdf Department of Chemistry Faculty of Science University of Cape Town |
| spellingShingle | Chemistry Strümpfer, Johan Computing free energy hypersurfaces for anisotropic intermolecular associations |
| thesis_degree_str | Master's |
| title | Computing free energy hypersurfaces for anisotropic intermolecular associations |
| title_full | Computing free energy hypersurfaces for anisotropic intermolecular associations |
| title_fullStr | Computing free energy hypersurfaces for anisotropic intermolecular associations |
| title_full_unstemmed | Computing free energy hypersurfaces for anisotropic intermolecular associations |
| title_short | Computing free energy hypersurfaces for anisotropic intermolecular associations |
| title_sort | computing free energy hypersurfaces for anisotropic intermolecular associations |
| topic | Chemistry |
| url | http://hdl.handle.net/11427/6290 |
| work_keys_str_mv | AT strumpferjohan computingfreeenergyhypersurfacesforanisotropicintermolecularassociations |