The role of water in structural transitions of biophysical systems.
Published: 2005
Language: eng
Number of pages: 108
Description: A discontinuous molecular dynamics (DMD) simulation of water is presented in order to form the basis for a future investigation of solvent effects in biomolecular systems. The structure and folding of a solvated protein is partly determined by the interactions of the protein molecules with the water molecules. In order to create a reasonable model of a protein's folding and structure, solvent effects need to be explicitly included. To date these solvent effects have been studied using continuous potential molecular dynamics (MD) models that describe the interactions in the system. MD models can be quite computationally demanding for large systems or long time scales and we have devised a new water model using DMD which is more efficient than continuous MD methods. The goals of our approach are to describe the local structure and thermodynamics of water in a semi-quantitative fashion.
Notes: Source: Masters Abstracts International, Volume: 44-01, page: 0350.

Thesis (M.Sc.)--University of Toronto, 2005.

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