Identifying the protein folding nucleus using molecular dynamics

Physics – Condensed Matter – Statistical Mechanics

Scientific paper

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6 pages including 7 figures

Scientific paper

Molecular dynamics simulations of folding in an off-lattice protein model
reveal a nucleation scenario, in which a few well-defined contacts are formed
with high probability in the transition state ensemble of conformations. Their
appearance determines folding cooperativity and drives the model protein into
its folded conformation.

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