Federal Project Grant Award Summary

The National Institute of Allergy and Infectious Diseases (NIAID) awarded $204,375 to the Trustees of Boston University under the Allergy and Infectious Diseases Research program (CFDA 93.855) on May 19, 2026, with an expected completion date of April 30, 2028. This project grant funds multi-scale computational analysis of the envelope protein (E) from coronavirus strains SARS-CoV-2 and MERS-CoV to support development of effective strategies for combating and preventing coronavirus outbreaks. The research deliverables include atomistic and hybrid quantum mechanical/molecular mechanical (QM/MM) simulations defining the ion channel conduction mechanism of pentameric E protein channels, with particular focus on elucidating calcium and proton binding roles, ion-pairing mechanisms, and pore hydration regulation.

Additional project outputs include atomistic and coarse-grained simulations characterizing E protein clustering mechanisms and their coupling with membrane curvature generation, with specific investigation of cholesterol and phosphoinositide roles in viral particle formation. These computational research products are designed to establish the molecular mechanisms underlying E protein function, identify structural features of the cytoplasmic domain, and provide scientific foundation for developing E protein as a drug target to mitigate the inflammatory cascade (calcium/proton imbalance, endoplasmic reticulum stress, NLRP3 inflammasome activation, and excessive cytokine secretion) associated with coronavirus infection.