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1. Transition state ensemble for the folding of B domain of protein A: A comparison of distributed molecular dynamics simulations with experiments

Author

Shanmai Cheng, Yuedong Yang, Wenrui Wang, and Haiyan Liu

Subjects
Protein folding -- Analysis, Transition state (Chemistry) -- Analysis, Molecular dynamics -- Analysis, Chemicals, plastics and rubber industries
Abstract

A new approach is applied to simulate the folding process of BdpA which employs distributed computing with an accelerated sampling technique and is able to sample continuous folding molecular dynamic trajectories from the extended state to the conformational state. A comparison of simulations is presented with theoretical studies, emphasizing the model of transition state ensemble (TSE).

Published
2005

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