Sampling large conformational transitions : adenylate kinase as a testing ground

@inproceedings{Seyler2014SamplingLC,
  title={Sampling large conformational transitions : adenylate kinase as a testing ground},
  author={Sean L. Seyler and Oliver Beckstein},
  year={2014}
}
A fundamental problem in computational biophysics is to deduce the function of a protein from the structure. Many biological macromolecules such as enzymes, molecular motors, or membrane transport proteins perform their function by cycling between multiple conformational states. Understanding such conformational transitions, which typically occur on the millisecond to second time scale, is central to understanding protein function. Molecular dynamics (MD) computer simulations have become an… CONTINUE READING

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