Finite representation of an infinite molecular system [electronic resource] : algorithms and applications
- Jason A. Wagoner.
- Physical description
- 1 online resource.
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|3781 2012 W||In-library use|
- 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.
- Publication date
- Submitted to the Department of Chemistry.
- Thesis (Ph.D.)--Stanford University, 2012.
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