“How to Sample Dozens of Substitutions per Site with λ Dynamics” is now published in ACS Journal of Chemical Theory and Computation. https://pubs.acs.org/doi/10.1021/acs.jctc.4c00514
Hayes Research Group Members Attended ACS Spring 2024
New Orleans, LA https://acs.digitellinc.com/p/s/high-throughput-design-of-therapeutic-antibodies-with-a-l-dynamics-based-approach-poster-board-1925-595583 https://acs.digitellinc.com/p/s/using-l-dynamics-to-improve-computational-enzyme-design-poster-board-1626-595492
Publication
“Selection pressures on evolution of ribonuclease H explored with rigorous free–energy–based design” is now published in PNAS: https://www.pnas.org/doi/10.1073/pnas.2312029121
Lambda Dynamics Workshop
Researchers from the Brooks group, the Vilseck group, and the Hayes group came together to present a workshop on how to set up and run lambda dynamics simulations. The workshop materials are available at https://github.com/BrooksResearchGroup-UM/MSLD-Workshop including links to recordings of the presentations.
Amirmasoud and Chris Join the Group
Amirmasoud Samadi from Chemical and Biomolecular Engineering and Chris Yeh from Pharmacy have joined the Hayes Group. We went out to lunch at Tender Greens to celebrate.
Website Launch
Our website is up and running. Ryan will be arriving at UC Irvine from the University of Michigan at the end of August.