Kellon Belfon

ff19SB: Amino-acid specific protein backbone parameters trained against quantum mechanics energy surfaces in solution.

He Huang, C. Simmerling, Koushik Kasavajhala, 2019, Journal of chemical theory and computation.

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.

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 .

The flexibility of ACE2 in the context of SARS-CoV-2 infection

Rommie E. Amaro, Emília P. Barros, Abigail C. Dommer, 2020, Biophysical Journal.

The flexibility of ACE2 in the context of SARS-CoV-2 infection

Y. Wang, Rommie E. Amaro, Emília P. Barros, 2020, bioRxiv.

AmberTools

Kurt A. O'Hearn, Maria C. Nagan, D. York, 2023, J. Chem. Inf. Model..

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

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

Theoretical analysis of an all-photonic multifunctional molecular logic device: Using TD-DFT//DFT to assess photochromic activity of multimeric photochrome

K. Belfon, J. Gough, Kellon Belfon, 2013 .