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  • About
  • The Global ETD Search service is a free service for researchers to find electronic theses and dissertations. This service is provided by the Networked Digital Library of Theses and Dissertations.
    Our metadata is collected from universities around the world. If you manage a university/consortium/country archive and want to be added, details can be found on the NDLTD website.
1

Investigation of Protein Folding by Using Combined Method of Molecular Dynamics and Monte Carlo Simulations

Liao, Jun-min 10 August 2006 (has links)
We used the combination of molecular dynamics and Monte Carlo method to investigate protein folding problems. The environments of proteins are very big, and often very time-consuming. If simulations are based on traditional methods of molecular simulations, it will cost very long time to accomplish the simulation. We use a special designed method, in which the molecular dynamics is used for determining the soft part of protein, and use Monte Carlo method to move and rotate the bonds of proteins. By removing a lot impossible movements in traditional Monte Carlo method, we shorten simulation time and simulate protein folding process effectively. In this work, we used GBSA solvent model, AMBER force field, and semi-local movements to accelerate the simulations. We obtained good result by this simulation method of a small peptide 1L2Y.

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