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Quantum mechanical model offers insights into SARS-CoV-2 evolution


The receptor binding domain (RBD) of the SARS-CoV-2 coronavirus 2 spike protein has undergone several mutations since the emergence of the virus in late 2019. Mutations in the SARS-CoV-2 RBD have resulted in several new variants of concern (VOCs) such as the Alpha, Beta, Gamma, and Delta variants and now the Omicron variant, which threaten to mitigate the effect of global vaccination campaigns against SARS-CoV-2. A better understanding of the mechanisms of these SARS-CoV-2 RBD mutations could help predict the emergence of new VOCs and prevent their spread.

Published on 6 December 2021
Two studies by researchers in our lab [collaborations] use an ab initio quantum mechanical model based on density function theory to characterize the interaction of the spike protein receptor binding domain (RBD) with host cells and gain mechanistic insight into the evolution of SARS-CoV-2.

Participants in the first study included:

Luigi Genovese, Université Grenoble Alpes, CEA, IRIG-MEM, L Sim, Grenoble, France
Marco Zaccaria, Department of Biology, Boston College, Chestnut Hill MA, United States
Michael Farzan, Department of Immunology and Microbiology, The Scripps Research Institute, Jupiter FL, United States
Welkin Johnson, Department of Biology, Boston College, Chestnut Hill MA, United States
Babak Momeni, Department of Biology, Boston College, Chestnut Hill MA, United States


Participants in the second study included:
Marco Zaccaria, Department of Biology, Boston College, Chestnut Hill MA, United States
Luigi Genovese, Université Grenoble Alpes, CEA, IRIG-MEM, L Sim, Grenoble, France
Michael Farzan, Department of Immunology and Microbiology, The Scripps Research Institute, Jupiter FL, United States
William Dawson, RIKEN Center for Computational Science, Kobe, Japan
Takahito Nakajima, RIKEN Center for Computational Science, Kobe, Japan
Welkin Johnson, Department of Biology, Boston College, Chestnut Hill MA, United States
Babak Momeni, Department of Biology, Boston College, Chestnut Hill MA, United States-

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