Multisite λ-Dynamics for Protein–DNA Binding Affinity Prediction” is now published in Journal of Chemical Theory and Computation https://pubs.acs.org/doi/10.1021/acs.jctc.4c01408

Amirmasoud gave a talk entitled “Addressing Shortcomings of λ Dynamics for Improved Binding Affinity Prediction in Therapeutic Antibodies” at ACS https://scimeetings.acs.org/exhibit/Addressing-shortcomingsDynamics-improved-binding-affinity/4193139

Predicting Thermodynamic Stability at Protein G Sites with Deleterious Mutations Using λ-Dynamics with Competitive Screening” is now published in Journal of Physical Chemistry Letters https://pubs.acs.org/doi/full/10.1021/acs.jpclett.5c00260

The Hayes Group and friends came to Professor Hayes’ house, met Mrs. Hayes, shared homemade treats, and played board games.

Matthew Speranza Joined the Hayes Group

Zijie Li Joined the Hayes Group

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

“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

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 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.