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Understanding Biomolecular Systems

Discover the intricate behavior of biomolecular systems at an atomic level using numerical experimentation. Molecular dynamics and quantum/classical simulations provide unprecedented details that are inaccessible through direct experimentation. Gain insights into mechanisms, biological functions, and potential drug targets like Pro117 and Asp116 water.

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Understanding Biomolecular Systems

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  1. Understanding Biomolecular Systems ◊ focus on numerical experimentation to probe system behavior at an atomic level ◊ principle software tools: molecular dynamics quantum/classical simulation ◊ provide details unavailable through direct experimentation http://www.utpa.edu/faculty/cunningham/

  2. Molecular Dynamics ◊ molecular dynamics simulations provide structural information

  3. QM/MM simulations ◊ quantum/classical (QM/MM) simulations provide information about energetics along the chemical pathway

  4. Pro117 ◊ understanding mechanisms at an atomic level ◊ insight into biological function ◊ potential drug targets Asp116 water

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