Molecular dynamics simulations of biomolecules

  title={Molecular dynamics simulations of biomolecules},
  author={M. Karplus and J. McCammon},
  journal={Nature Structural Biology},
Molecular dynamics simulations are important tools for understanding the physical basis of the structure and function of biological macromolecules. The early view of proteins as relatively rigid structures has been replaced by a dynamic model in which the internal motions and resulting conformational changes play an essential role in their function. This review presents a brief description of the origin and early uses of biomolecular simulations. It then outlines some recent studies that… Expand
Molecular dynamics and protein function.
  • M. Karplus, J. Kuriyan
  • Chemistry, Medicine
  • Proceedings of the National Academy of Sciences of the United States of America
  • 2005
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