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Conformational changes in biomolecules often take place on longer timescales than are easily accessible with unbiased molecular dynamics simulations, necessitating the use of enhanced sampling techniques, such as adaptive umbrella

Conformational changes in biomolecules often take place on longer timescales than are easily accessible with unbiased molecular dynamics simulations, necessitating the use of enhanced sampling techniques, such as adaptive umbrella sampling. In this technique, the conformational free energy is calculated in terms of a designated set of reaction coordinates. At the same time, estimates of this free energy are subtracted from the potential energy in order to remove free energy barriers and cause conformational changes to take place more rapidly.

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    Date Created
    • 2011
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  • Text
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    • Partial requirement for: Ph.D., Arizona State University, 2011
      Note type
      thesis
    • Includes bibliographical references (p. 149-182)
      Note type
      bibliography
    • Field of study: Chemistry

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    by Justin Matthew Spiriti

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