Parameterization of the Gay-Berne coarse-grained potential from atomistically detailed anisotropic free energy volumes
Includes bibliographical references. === Simulating a system of 300,000+ atoms, such as an explicitly solvated protein using all atom molecular dynamics on the microsecond time-scale, would require an enormous amount of computing power and specialized software, even with which would still require mo...
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| Format: | Doctoral Thesis |
| Language: | English |
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University of Cape Town
2014
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| Online Access: | http://hdl.handle.net/11427/10567 |