Molecular Dynamics Simulations

In collaboration with the Daggett laboratory (UW Bioengineering) and the McCulloch laboratory (UCSD), we employ molecular dynamics (MD) simulations to study atomistically detailed structure-function relationships of sarcomere proteins in silico. These simulations provide unique insight into properties of contractile proteins on length- and time-scales unattainable by traditional experimental approaches. More specifically, we are interested in using MD simulations to understand how structural changes in myosin when bound to 2-deoxy-ATP might contribute to enhanced cross-bridge formation. Additionally, we use MD simulations to understand how mutations in thin filament proteins associated with various cardiac disorders affect intramolecular interactions that are important for myofilament properties such as calcium sensitivity of force.

Collaborators

  • Valerie Daggett, Ph.D., Department of Bioengineering, University of Washington
  • Andrew McCulloch, Ph.D., Department of Bioengineering, University of California San Diego

related publications