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COVID-19: Molecular design and analysis to inform small molecule therapeutics related to COVID-19

EMSL Project ID


The multi-laboratory project will apply DOE capabilities to complement resources available in the public and private sector and thereby accelerate discovery of medical therapeutics targeting SARS-COV-2, the virus that causes COVID-19. The National Virtual Biotechnology Laboratory (NVBL) research team will collaborate to apply integrated computational, modeling, and AI expertise, combined with structural biology and other analytical capabilities available in the national laboratories, to accelerate the critical path for discovery of small molecules, and antibodies that interact with key viral and human targets. The proposed research will provide an immediate response to the current crisis and will build an enduring resource for response to future infectious disease emergencies. The research activities will focus in areas where computing capabilities closely coupled to structural biology and experimental research can have the largest impact on discovery of potential therapeutics. The PNNL computational team will take advantage of the high-performance computing, EMSL DOE user facilities capabilities for performing molecular modeling, quantum mechanicals and molecular dynamics simulations for Iterative design and optimization of small-molecule advanced leads for viral and human targets.

Project Details

Start Date
End Date


Principal Investigator

Neeraj Kumar
Pacific Northwest National Laboratory

Team Members

Andrew McNaughton
Pacific Northwest National Laboratory

Rajendra Joshi
Pacific Northwest National Laboratory

Hoshin Kim
Pacific Northwest National Laboratory

Mowei Zhou
Environmental Molecular Sciences Laboratory