Protein folding reaction is one of the fundamental problems in biophysics: how a protein folds into a compact native structure from unfolded random-coil conformations in a second. To calculate the free-energy landscape of a protein is an effective procedure to examine the folding process. In recent decades, the knowledge about the problem has been accumulated by not only experimental, but also theoretical means, such as Molecular Dynamics (MD) Simulation. The multicanonical MD is a novel sampling method that enables to obtain a precise free-energy landscape of a small biomolecule in explicit water. We could reveal the folding mechanism of a chameleon sequence and the stable conformations in water, by calculating the energy landscapes. The current study may be useful to understand the mechanism of abnormal folding that causes the diseases, such as amyloid disease.
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Pathways between alpha-helix and beta-hairpin conformations
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| Relational Information |
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AIST Today Vol. 4, No.1 (2004) 14
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No.12 Spring 2004
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