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      Molecular dynamics simulations of biomolecules.

      Nature structural biology

      Protein Conformation, Models, Molecular

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          Abstract

          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 The early view of proteins as relatively rigid structures has been replaced by a dynamic model in which the internal motions and resulting conformational changes play an essential role in their function.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 illustrate the utility of such simulations and closes with a discussion of their ever-increasing potential for contributing to biology.

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          Author and article information

          Journal
          10.1038/nsb0902-646
          12198485

          Chemistry

          Protein Conformation, Models, Molecular

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