SARS-CoV-2 virus has 29 proteins. Only 8 of them have experimentally determined structures. We will use MELD x MD, an accelerated Molecular Dynamics approach, to compute the native structures of the 19 of them that are small enough to be handled by this method. MELD x MD complements other approaches — knowledge-based and machine learning, for example — in also providing physical ensembles with Boltzmann conformational distributions. These MD models can be useful for understanding motions, mechanisms and in drug discovery.
This project is part of the COVID-19 HPC Consortium.
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