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Kendall N. Houk

Kendall N. Houk

Thu, Oct. 9, 2014, 4:30pm - 6:00pm
Frick Chemistry Laboratory, Taylor Auditorium
Host: Marty Semmelhack

Computational Chemical Biology

Computational Chemical Biology is the use of computational chemistry to advance molecular understanding of biology and to understand and predict how synthetic compounds can probe and manipulate biological systems. Three applications of quantum mechanical and molecular dynamics computations for chemical biology will be described for the following four areas (experimental collaborators in parenthesis):

  1. Understanding and predicting rates and orthogonalities of bioorthogonal cycloadditions (with Carolyn Bertozzi and Jennifer Prescher)
  2. How the SpnF Diels-Alderase works, or is it a Diels-Alderase? (with Ben Liu and Dan Singleton)
  3. How directed evolution leads to a commercially useful trans-esterase for simvastatin synthesis (with Yi Tang and Gjalt Huisman)
  4. Designing new enzymes (with David Baker)