Darya Stepanenko

Free Energy Landscapes for RBD Opening in SARS-CoV-2 Spike Glycoprotein Simulations Suggest Key Interactions and a Potentially Druggable Allosteric Pocket

C. Simmerling, L. Fallon, L. Raguette, 2020 .

Free Energy Landscapes from SARS-CoV-2 Spike Glycoprotein Simulations Suggest that RBD Opening Can Be Modulated via Interactions in an Allosteric Pocket

C. Simmerling, L. Fallon, L. Raguette, 2021, Journal of the American Chemical Society.

SpikeScape: A Tool for Analyzing Structural Diversity in Experimental Structures of the SARS-CoV-2 Spike Glycoprotein

C. Simmerling, Darya Stepanenko, 2022, bioRxiv.

Receptor binding may directly activate the fusion machinery in coronavirus spike glycoproteins

C. Simmerling, L. Fallon, L. Raguette, 2021, bioRxiv.